ChemSpider 2D Image | Candoxatril | C29H41NO7


  • Molecular FormulaC29H41NO7
  • Average mass515.638 Da
  • Monoisotopic mass515.288330 Da
  • ChemSpider ID16736409
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source

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[4(S)-cis]-4-[[[1-[3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic Acid
123122-55-4 [RN]
Acide cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-indén-5-yloxy)-2-[(2-méthoxyéthoxy)méthyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Candoxatril [INN] [Wiki]
cis-4-{[(1-{(2S)-3-(2,3-Dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
cis-4-{[(1-{(2S)-3-(2,3-Dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[1-[(2S)-3-[(2,3-dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]-, cis- [ACD/Index Name]
(1s,4s)-4-({1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentane}amido)cyclohexane-1-carboxylic acid

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UK 79300 [DBID]
  • Miscellaneous
    • Chemical Class:

      The 2,3-dihydro-1<element>H</element>-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprily sin) inhibitor used in the treatment of chronic heart failure. ChEBI CHEBI:3353

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 718.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.3±32.9 °C
Index of Refraction: 1.565
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 109.64
ACD/KOC (pH 5.5): 622.72
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 10.19
Polar Surface Area: 111 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

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