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

• ChemBase ID: 126373
• Molecular Formular: C29H41NO7
• Molecular Mass: 515.63834
• Monoisotopic Mass: 515.28830266
• SMILES: O=C(NC1CCC(C(=O)O)CC1)C1(CC(C(=O)Oc2cc3c(cc2)CCC3)COCCOC)CCCC1
• Canonical SMILES: COCCOCC(C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O
• InChI: 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)
• InChIKey: ZTWZVMIYIIVABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: candoxatril
• Synonyms: Candoxatril

Database IDs

• CAS Number: 118785-03-8
• PubChem SID: 162220707
• PubChem CID: 122116
• Chemspider ID: 16736409
• DrugBank ID: DB00616
• MeSH Name: candoxatril
• Wikipedia Title: Candoxatril

CALCULATED PROPERTIES

• Acid pKa: 4.2854137
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4405584
• LogD (pH = 7.4): 1.7053081
• Log P: 4.6791506
• Molar Refractivity: 138.1581 cm^3
• Polarizability: 54.23496 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false