ChemFOnt: Showing chemical card for 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CFc000237203)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:22 UTC

Chemfont ID

CFc000237203

Molecule Identification

Common Name

2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

Definition

2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetate	Generator
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate	Generator

Chemical Formula

C₂₄H₂₆N₂O₇

Average Molecular Weight

454.479

Monoisotopic Molecular Weight

454.174001185

IUPAC Name

2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid

Traditional Name

[(2-{[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)COC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O

InChI Identifier

InChI=1S/C24H26N2O7/c27-21(28)14-26-20-9-5-4-8-17(20)11-13-18(23(26)31)25-19(24(32)33-15-22(29)30)12-10-16-6-2-1-3-7-16/h1-9,18-19,25H,10-15H2,(H,27,28)(H,29,30)

InChI Key

DFPLQQJLGIWXRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Depsipeptide
Alpha-amino acid ester
Benzazepine
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Aralkylamine
Fatty acid ester
Azepine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Amino acid
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.025 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.56 m³·mol⁻¹	ChemAxon
Polarizability	46.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0257679

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CFc000237203)

MOL for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D MOL for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D SDF for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D-SDF for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

PDB for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D PDB for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

SMILES for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

INCHI for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

Structure for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D Structure for CFc000237203 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)