ChemFOnt: Showing chemical card for (4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (CFc000233903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:19 UTC

Chemfont ID

CFc000233903

Molecule Identification

Common Name

(4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

Definition

(4S,7S,12Br)-6-oxo-7-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid, also known as 9-[(1-hydroxy-3-phenyl-2-sulphanylpropylidene)amino]-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate, 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 (4S,7S,12Br)-6-oxo-7-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4S,7S,12BR)-6-oxo-7-[[(2S)-3-Phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate	Generator
(4S,7S,12BR)-6-oxo-7-[[(2S)-3-Phenyl-2-sulphanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate	Generator
(4S,7S,12BR)-6-oxo-7-[[(2S)-3-Phenyl-2-sulphanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid	Generator
9-[(1-Hydroxy-3-phenyl-2-sulfanylpropylidene)amino]-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate	HMDB
9-[(1-Hydroxy-3-phenyl-2-sulphanylpropylidene)amino]-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate	HMDB
9-[(1-Hydroxy-3-phenyl-2-sulphanylpropylidene)amino]-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylic acid	HMDB

Chemical Formula

C₂₄H₂₆N₂O₄S

Average Molecular Weight

438.54

Monoisotopic Molecular Weight

438.161328499

IUPAC Name

8-oxo-9-(3-phenyl-2-sulfanylpropanamido)-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

Traditional Name

8-oxo-9-(3-phenyl-2-sulfanylpropanamido)-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCCC2N1C(=O)C(CC1=CC=CC=C21)NC(=O)C(S)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)

InChI Key

RIWRWPXUDHZKIO-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
Benzazepine
Piperidinecarboxylic acid
Azepine
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Alkylthiol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.0092 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.34	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.31 m³·mol⁻¹	ChemAxon
Polarizability	45.54 Å³	ChemAxon
Number of Rings	4	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

HMDB0254372

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16108187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23080423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (CFc000233903)

MOL for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D MOL for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D SDF for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D-SDF for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

PDB for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D PDB for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

SMILES for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

INCHI for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

Structure for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D Structure for CFc000233903 ((4S,7S,12Br)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)