ChemFOnt: Showing chemical card for Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel- (CFc000225686)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:18 UTC

Chemfont ID

CFc000225686

Molecule Identification

Common Name

Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-

Definition

Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel- 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 Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄N₂O₄S

Average Molecular Weight

600.82

Monoisotopic Molecular Weight

600.302179079

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H44N2O4S/c1-2-3-4-5-12-20-32-38(25-14-13-15-28-21-23-31(24-22-28)36(41)42)35(40)33(43-32)34(39)37(26-29-16-8-6-9-17-29)27-30-18-10-7-11-19-30/h6-11,16-19,21-24,32-33H,2-5,12-15,20,25-27H2,1H3,(H,41,42)

InChI Key

SVIBTUGLPUCOKI-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
Benzoic acid or derivatives
Benzoyl
1,3-dicarbonyl compound
Thiazolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	9.7e-05 g/L	ALOGPS
logP	6.63	ALOGPS
logP	8.31	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-6.7	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	17	ChemAxon
Refractivity	174.78 m³·mol⁻¹	ChemAxon
Polarizability	69.21 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

HMDB0246150

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57511885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85066768

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel- (CFc000225686)

MOL for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

3D MOL for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

3D SDF for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

3D-SDF for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

PDB for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

3D PDB for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

SMILES for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

INCHI for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

Structure for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)

3D Structure for CFc000225686 (Benzoic acid, 4-(4-((2R,5R)-5-((bis(phenylmethyl)amino)carbonyl)-2-heptyl-4-oxo-3-thiazolidinyl)butyl)-, rel-)