ChemSpider 2D Image | (3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide | C28H38N6O3

(3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide

  • Molecular FormulaC28H38N6O3
  • Average mass506.640 Da
  • Monoisotopic mass506.300537 Da
  • ChemSpider ID25056653
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide
(3S)-1-{(2S)-2-Cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-[2-(2-pyrimidinyl)phenyl]-L-prolinamid [German] [ACD/IUPAC Name]
(3S)-1-{(2S)-2-Cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-[2-(2-pyrimidinyl)phenyl]-L-prolinamide [ACD/IUPAC Name]
(3S)-1-{(2S)-2-Cyclohexyl-2-[(N-méthyl-L-alanyl)amino]acétyl}-3-méthyl-N-[2-(2-pyrimidinyl)phényl]-L-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]acetyl]-3-methyl-N-[2-(2-pyrimidinyl)phenyl]-, (2S,3S)- [ACD/Index Name]
9JZ
CS-3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.3±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.31
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 37.84
ACD/KOC (pH 7.4): 317.55
Polar Surface Area: 116 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 423.0±3.0 cm3

Click to predict properties on the Chemicalize site






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