ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000164288)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:49 UTC

Chemfont ID

CFc000164288

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₉H₆₅N₃O₈S

Average Molecular Weight

736.02

Monoisotopic Molecular Weight

735.449237239

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-3-isopropylheptan-3-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCC(O)=NC([H])(CSC(CCC([H])(C)C1([H])CCC2([H])C3([H])CC=C4CC([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)(C(C)C)C([H])(C)O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C39H65N3O8S/c1-22(2)39(24(4)43,51-21-32(35(48)41-20-34(46)47)42-33(45)12-11-31(40)36(49)50)18-13-23(3)28-9-10-29-27-8-7-25-19-26(44)14-16-37(25,5)30(27)15-17-38(28,29)6/h7,22-24,26-32,43-44H,8-21,40H2,1-6H3,(H,41,48)(H,42,45)(H,46,47)(H,49,50)/t23?,24?,26?,27?,28?,29?,30?,31?,32?,37-,38+,39?/m0/s1

InChI Key

DYLCCOOEKWRHAB-VQPHTQSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
25-hydroxysteroid
Alpha peptide
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Amino acid or derivatives
Amino acid
Thioether
Organic 1,3-dipolar compound
Sulfenyl compound
Dialkylthioether
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Alcohol
Organosulfur compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.68	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.26 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.51 m³·mol⁻¹	ChemAxon
Polarizability	83.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0183999

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000164288)

MOL for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000164288 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-3-(propan-2-yl)heptan-3-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)