ChemFOnt: Showing chemical card for 6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145047)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:36 UTC

Chemfont ID

CFc000145047

Molecule Identification

Common Name

6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₀N₄O₁₀S

Average Molecular Weight

520.47

Monoisotopic Molecular Weight

520.090014034

IUPAC Name

6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-(carboxymethyl-C-hydroxycarbonimidoyl)-5-thia-2,7,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC=CC3=C2C2=CN=C4SCC(N4C2=N3)C(O)=NCC(O)=O)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C21H20N4O10S/c26-11(27)5-22-18(31)9-6-36-21-23-4-7-12-8(24-17(7)25(9)21)2-1-3-10(12)34-20-15(30)13(28)14(29)16(35-20)19(32)33/h1-4,9,13-16,20,28-30H,5-6H2,(H,22,31)(H,26,27)(H,32,33)

InChI Key

FUGFBIKSKQQZLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Pyrrolo[2,3-d]pyrimidine
Indole
Indole or derivatives
Pyrrolopyrimidine
Aryl thioether
Beta-hydroxy acid
Alkylarylthioether
Benzenoid
Pyrimidine
Pyran
Oxane
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Pyrrole
Azole
Heteroaromatic compound
Secondary alcohol
Thioether
Polyol
Propargyl-type 1,3-dipolar organic compound
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	0	ALOGPS
logP	-0.59	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.73 m³·mol⁻¹	ChemAxon
Polarizability	48.91 Å³	ChemAxon
Number of Rings	5	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

HMDB0164639

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 6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145047)

MOL for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000145047 (6-({3-[(carboxymethyl)-C-hydroxycarbonimidoyl]-5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10(15),11,13-hexaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)