ChemFOnt: Showing chemical card for 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid (CFc000236874)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:46 UTC

Chemfont ID

CFc000236874

Molecule Identification

Common Name

4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid

Definition

4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoate	Generator
4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-formylbenzoate	HMDB

Chemical Formula

C₃₂H₃₃N₃O₆

Average Molecular Weight

555.631

Monoisotopic Molecular Weight

555.236935795

IUPAC Name

4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-formylbenzoic acid

Traditional Name

4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-formylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)

InChI Key

WKTQBTSOHBKBRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Biphenyl
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzaldehyde
Benzoyl
Caprolactam
Azepane
Aryl-aldehyde
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Aldehyde
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.0014 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.46 m³·mol⁻¹	ChemAxon
Polarizability	59.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0257350

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20118923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21158720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid (CFc000236874)

MOL for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D MOL for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D SDF for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D-SDF for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

PDB for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D PDB for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

SMILES for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

INCHI for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

Structure for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)

3D Structure for CFc000236874 (4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid)