ChemFOnt: Showing chemical card for N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide (CFc000236875)

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

CFc000236875

Molecule Identification

Common Name

N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide

Definition

N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide 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 N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-3-(3,4-diphosphonophenyl)-2-[(1-hydroxyethylidene)amino]propanimidate	HMDB

Chemical Formula

C₃₀H₃₅N₃O₉P₂

Average Molecular Weight

643.57

Monoisotopic Molecular Weight

643.184853715

IUPAC Name

[5-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-phosphonophenyl]phosphonic acid

Traditional Name

5-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-phosphonophenylphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)

InChI Key

WCMLXBUNHNAMNH-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
Biphenyl
Amphetamine or derivatives
Caprolactam
Azepane
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Organophosphonic acid
Organophosphonic acid derivative
Carboxamide group
Lactam
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organophosphorus compound
Organooxygen compound
Organonitrogen 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	0.0068 g/L	ALOGPS
logP	1.26	ALOGPS
logP	0.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.27	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	64.18 Å³	ChemAxon
Number of Rings	4	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

HMDB0257351

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71360679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23644244

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide (CFc000236875)

MOL for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D MOL for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D SDF for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D-SDF for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

PDB for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D PDB for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

SMILES for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

INCHI for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

Structure for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D Structure for CFc000236875 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)