ChemFOnt: Showing chemical card for (2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide (CFc000237227)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:24 UTC

Chemfont ID

CFc000237227

Molecule Identification

Common Name

(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide

Definition

(2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide, also known as 2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanimidate, 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 (2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanimidate	HMDB

Chemical Formula

C₂₀H₃₇N₃O₄

Average Molecular Weight

383.533

Monoisotopic Molecular Weight

383.278406683

IUPAC Name

2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanamide

Traditional Name

2-amino-4-methyl-N-{4-methyl-1-oxo-1-[N-(1-oxohexan-2-yl)acetamido]pentan-2-yl}pentanamide

CAS Registry Number

Not Available

SMILES

CCCCC(C=O)N(C(C)=O)C(=O)C(CC(C)C)NC(=O)C(N)CC(C)C

InChI Identifier

InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)23(15(6)25)20(27)18(11-14(4)5)22-19(26)17(21)10-13(2)3/h12-14,16-18H,7-11,21H2,1-6H3,(H,22,26)

InChI Key

GOVKMYNMVXJDQS-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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Acetamide
Dicarboximide
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen 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	0.055 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257703

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16134471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23110360

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide (CFc000237227)

MOL for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D MOL for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D SDF for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D-SDF for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

PDB for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D PDB for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

SMILES for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

INCHI for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

Structure for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)

3D Structure for CFc000237227 ((2S)-N-[(2S)-1-[Acetyl-[(2S)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-amino-4-methylpentanamide)