ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000165161)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:21 UTC

Chemfont ID

CFc000165161

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃₇H₆₁N₃O₈S

Average Molecular Weight

707.97

Monoisotopic Molecular Weight

707.41793711

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H61N3O8S/c1-21(25-9-10-26-24-8-7-22-18-23(41)14-16-36(22,4)27(24)15-17-37(25,26)5)6-12-30(42)35(2,3)49-20-29(33(46)39-19-32(44)45)40-31(43)13-11-28(38)34(47)48/h7,21,23-30,41-42H,6,8-20,38H2,1-5H3,(H,39,46)(H,40,43)(H,44,45)(H,47,48)/t21?,23?,24?,25?,26?,27?,28?,29?,30?,36-,37+/m0/s1

InChI Key

CPBAOQMBYZTMSA-JFUOMIGSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
24-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
Amino acid
Amino acid or derivatives
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Carbonyl group
Primary amine
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen 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	0.0025 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.83	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.26 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.51 m³·mol⁻¹	ChemAxon
Polarizability	79.99 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

HMDB0184889

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-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000165161)

MOL for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000165161 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({3-hydroxy-6-[(2R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)