ChemFOnt: Showing chemical card for 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester (CFc000238911)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:33 UTC

Chemfont ID

CFc000238911

Molecule Identification

Common Name

3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester

Definition

3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester, also known as candoxatril, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoate 5-indanyl ester	Generator
4-[({1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl}(hydroxy)methylidene)amino]cyclohexane-1-carboxylate	HMDB
Candoxatril	HMDB

Chemical Formula

C₂₉H₄₁NO₇

Average Molecular Weight

515.647

Monoisotopic Molecular Weight

515.288302664

IUPAC Name

4-{1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

Traditional Name

candoxatril

CAS Registry Number

Not Available

SMILES

COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

InChI Identifier

InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)

InChI Key

ZTWZVMIYIIVABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Fatty acid ester
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0022 g/L	ALOGPS
logP	3.55	ALOGPS
logP	4.68	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	56.89 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

HMDB0259392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122116

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester (CFc000238911)

MOL for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D MOL for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D SDF for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D-SDF for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

PDB for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D PDB for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

SMILES for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

INCHI for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

Structure for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)

3D Structure for CFc000238911 (3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester)