ChemFOnt: Showing chemical card for 2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid (CFc000135716)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:49 UTC

Chemfont ID

CFc000135716

Molecule Identification

Common Name

2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Definition

2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator

Chemical Formula

C₂₅H₂₉N₇O₁₃

Average Molecular Weight

635.543

Monoisotopic Molecular Weight

635.182334022

IUPAC Name

2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4H-pyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC(=N)N=C1NC=C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)N=C1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C25H29N7O13/c26-25(27)32-19-14(23(43)45-24-17(37)15(35)16(36)18(44-24)22(41)42)30-11(8-29-19)7-28-10-3-1-9(2-4-10)20(38)31-12(21(39)40)5-6-13(33)34/h1-4,8,12,15-18,24,28,35-37H,5-7H2,(H,31,38)(H,33,34)(H,39,40)(H,41,42)(H4,26,27,29,32)

InChI Key

KFKVYERZURYUKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Aminobenzamide
Aminobenzoic acid or derivatives
Pyrazine carboxylic acid or derivatives
Benzoic acid or derivatives
Pyrazine carboxylic acid
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Beta-hydroxy acid
Aralkylamine
Secondary aliphatic/aromatic amine
Monosaccharide
Monocyclic benzene moiety
Hydroxy acid
Oxane
Imidolactam
Pyran
Benzenoid
Pyrazine
Vinylogous amide
Heteroaromatic compound
Carboxamide group
Amino acid
Carboxylic acid ester
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid
Secondary amine
Polyol
Carbonyl group
Amine
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Imine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	-4.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	335.87 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.76 m³·mol⁻¹	ChemAxon
Polarizability	61.51 Å³	ChemAxon
Number of Rings	3	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

HMDB0155308

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-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid (CFc000135716)

MOL for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

3D MOL for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

3D SDF for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

3D-SDF for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

PDB for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

3D PDB for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

SMILES for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

INCHI for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

Structure for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)

3D Structure for CFc000135716 (2-[(4-{[(5-carbamimidamido-6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4,5-dihydropyrazin-2-yl)methyl]amino}phenyl)formamido]pentanedioic acid)