ChemFOnt: Showing chemical card for (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester (CFc000230133)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:26 UTC

Chemfont ID

CFc000230133

Molecule Identification

Common Name

(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester

Definition

(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester, also known as N-(5-carbamimidamido-1-oxopentan-2-yl)-1-{2-[(1-hydroxy-2-propylpentylidene)amino]-4-methoxy-4-oxobutanoyl}pyrrolidine-2-carboximidate, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyrate methyl ester	Generator
N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-{2-[(1-hydroxy-2-propylpentylidene)amino]-4-methoxy-4-oxobutanoyl}pyrrolidine-2-carboximidate	HMDB

Chemical Formula

C₂₄H₄₂N₆O₆

Average Molecular Weight

510.636

Monoisotopic Molecular Weight

510.316583096

IUPAC Name

methyl 4-[2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate

Traditional Name

methyl 4-[2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O

InChI Identifier

InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)

InChI Key

ICMSWQUELAGTTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acylpyrrolidine
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Pyrrolidine
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Guanidine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Hydrocarbon derivative
Imine
Carbonyl group
Aldehyde
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.16 g/L	ALOGPS
logP	0.77	ALOGPS
logP	-0.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	11.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	132.84 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	1	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

HMDB0250600

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

85041908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester (CFc000230133)

MOL for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D MOL for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D SDF for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D-SDF for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

PDB for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D PDB for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

SMILES for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

INCHI for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

Structure for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D Structure for CFc000230133 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)