ChemSpider 2D Image | N-{(1S)-1-Cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)-1-pyrrolidinyl]ethyl}-N~2~-methyl-L-alaninamide | C29H36N4O2S

N-{(1S)-1-Cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)-1-pyrrolidinyl]ethyl}-N2-methyl-L-alaninamide

  • Molecular FormulaC29H36N4O2S
  • Average mass504.687 Da
  • Monoisotopic mass504.255890 Da
  • ChemSpider ID24678773
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

N-{(1S)-1-Cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)-1-pyrrolidinyl]ethyl}-N2-methyl-L-alaninamid [German] [ACD/IUPAC Name]
N-{(1S)-1-Cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)-1-pyrrolidinyl]ethyl}-N2-methyl-L-alaninamide [ACD/IUPAC Name]
N-{(1S)-1-Cyclohexyl-2-oxo-2-[(2S)-2-(4-phényl-1,3-benzothiazol-2-yl)-1-pyrrolidinyl]éthyl}-N2-méthyl-L-alaninamide [French] [ACD/IUPAC Name]
N-{(1s)-1-Cyclohexyl-2-Oxo-2-[(2s)-2-(4-Phenyl-1,3-Benzothiazol-2-Yl)pyrrolidin-1-Yl]ethyl}-N2-Methyl-L-Alaninamide
Propanamide, N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-2-benzothiazolyl)-1-pyrrolidinyl]ethyl]-2-(methylamino)-, (2S)- [ACD/Index Name]
851

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

Density: 1.2±0.1 g/cm3
Boiling Point: 739.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.3±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 145.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 11.00
ACD/KOC (pH 5.5): 42.96
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 554.13
ACD/KOC (pH 7.4): 2164.79
Polar Surface Area: 103 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 419.0±3.0 cm3

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