ChemFOnt: Showing chemical card for 4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid (CFc000232513)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:45 UTC

Chemfont ID

CFc000232513

Molecule Identification

Common Name

4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid

Definition

4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review very few articles have been published on 4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoate	Generator

Chemical Formula

C₃₇H₄₆N₂O₄S

Average Molecular Weight

614.85

Monoisotopic Molecular Weight

614.317829143

IUPAC Name

4-(4-{5-[(dibenzylcarbamoyl)methyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid

Traditional Name

4-(4-{5-[(dibenzylcarbamoyl)methyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC1SC(CC(=O)N(CC2=CC=CC=C2)CC2=CC=CC=C2)C(=O)N1CCCCC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)

InChI Key

GHJJBEKMPCOSRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Tertiary carboxylic acid amide
Thiazolidine
Carboxamide group
Lactam
Thioether
Organoheterocyclic compound
Azacycle
Carboxylic acid
Carboxylic acid derivative
Hemithioaminal
Dialkylthioether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen 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	9.0e-05 g/L	ALOGPS
logP	6.63	ALOGPS
logP	8.25	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.33 m³·mol⁻¹	ChemAxon
Polarizability	72.36 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

HMDB0252985

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3667149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4468717

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid (CFc000232513)

MOL for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

3D MOL for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

3D SDF for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

3D-SDF for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

PDB for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

3D PDB for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

SMILES for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

INCHI for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

Structure for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)

3D Structure for CFc000232513 (4-[4-[(2R,5R)-5-[2-(Dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid)