ChemFOnt: Showing chemical card for (R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid (CFc000229020)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:23 UTC

Chemfont ID

CFc000229020

Molecule Identification

Common Name

(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid

Definition

(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid, also known as 5-(6-carboxyhexyl)-1-(3-cyclohexyl-3-hydroxypropyl)hydantoin or BW 245C, (r*,s*)-(+-), belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Based on a literature review very few articles have been published on (R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	ChEBI
3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoate	Generator
(R-(R,s))-3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoate	Generator
7-[3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate	HMDB
5-(6-Carboxyhexyl)-1-(3-cyclohexyl-3-hydroxypropyl)hydantoin	HMDB
BW 245C, (R,s)-(+-)	HMDB
BW-245C	HMDB

Chemical Formula

C₁₉H₃₂N₂O₅

Average Molecular Weight

368.474

Monoisotopic Molecular Weight

368.231122138

IUPAC Name

7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

Traditional Name

7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

OC(CCN1C(CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1

InChI Identifier

InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)

InChI Key

ZIDQIOZJEJFMOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
3-imidazoline
Secondary alcohol
Carbonic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.71 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.31	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.94 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.2 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	2	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

HMDB0249486

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119304

PDB ID

Not Available

ChEBI ID

131502

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid (CFc000229020)

MOL for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D MOL for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D SDF for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D-SDF for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

PDB for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D PDB for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

SMILES for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

INCHI for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

Structure for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D Structure for CFc000229020 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

Showing chemical card for (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid (CFc000229020)

MOL for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D MOL for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D SDF for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D-SDF for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

PDB for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D PDB for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

SMILES for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

INCHI for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

Structure for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D Structure for CFc000229020 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)