ChemSpider 2D Image | Nalpha-{(2S)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]-L-histidinamide | C33H50N4O6S

Nα-{(2S)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]-L-histidinamide

  • Molecular FormulaC33H50N4O6S
  • Average mass630.838 Da
  • Monoisotopic mass630.345093 Da
  • ChemSpider ID35518559

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-Imidazole-4-propanamide, N-[(1S,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-α-[[(2S)-3-[(1,1-dimethylethyl)sulfonyl]-1-oxo-2-(phenylmethyl)propyl]amino]-, (αS)- [ACD/Index Name]
Nα-{(2S)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]-L-histidinamid [German] [ACD/IUPAC Name]
Nα-{(2S)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]-L-histidinamide [ACD/IUPAC Name]
Nα-{(2S)-2-Benzyl-3-[(2-méthyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]-L-histidinamide [French] [ACD/IUPAC Name]
126222-34-2 [RN]
Remikiren [INN]
Ro 42-5892

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 970.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.1±3.0 kJ/mol
Flash Point: 540.6±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 24.28
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 49.57
ACD/KOC (pH 7.4): 516.89
Polar Surface Area: 170 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 508.3±3.0 cm3

Click to predict properties on the Chemicalize site


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