ChemFOnt: Showing chemical card for Acetyl-arginyl-glycyl-aspartyl-serinamide (CFc000227459)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:32 UTC

Chemfont ID

CFc000227459

Molecule Identification

Common Name

Acetyl-arginyl-glycyl-aspartyl-serinamide

Definition

3-{[2-({5-carbamimidamido-1-hydroxy-2-[(1-hydroxyethylidene)amino]pentylidene}amino)-1-hydroxyethylidene]amino}-3-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 3-{[2-({5-carbamimidamido-1-hydroxy-2-[(1-hydroxyethylidene)amino]pentylidene}amino)-1-hydroxyethylidene]amino}-3-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[2-({5-carbamimidamido-1-hydroxy-2-[(1-hydroxyethylidene)amino]pentylidene}amino)-1-hydroxyethylidene]amino}-3-{[2-hydroxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propanoate	Generator

Chemical Formula

C₁₇H₃₀N₈O₈

Average Molecular Weight

474.475

Monoisotopic Molecular Weight

474.218659958

IUPAC Name

3-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-3-(2-{5-[(diaminomethylidene)amino]-2-acetamidopentanamido}acetamido)propanoic acid

Traditional Name

3-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-3-(2-{5-[(diaminomethylidene)amino]-2-acetamidopentanamido}acetamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(CO)C(N)=O

InChI Identifier

InChI=1S/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)

InChI Key

GFOJSWCCTWFSJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Acetamide
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	10.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	281.42 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	109.87 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247924

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20100091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21155473

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetyl-arginyl-glycyl-aspartyl-serinamide (CFc000227459)

MOL for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

3D MOL for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

3D SDF for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

3D-SDF for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

PDB for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

3D PDB for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

SMILES for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

INCHI for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

Structure for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)

3D Structure for CFc000227459 (Acetyl-arginyl-glycyl-aspartyl-serinamide)