ChemSpider 2D Image | 3-Pyridinylmethyl {(2R,5R)-5-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-valyl)amino]-1,6-diphenyl-2-hexanyl}carbamate | C39H50N6O4S

3-Pyridinylmethyl {(2R,5R)-5-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-valyl)amino]-1,6-diphenyl-2-hexanyl}carbamate

  • Molecular FormulaC39H50N6O4S
  • Average mass698.917 Da
  • Monoisotopic mass698.361450 Da
  • ChemSpider ID29403596
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

{(2R,5R)-5-[(N-{[(2-Isopropyl-1,3-thiazol-4-yl)méthyl](méthyl)carbamoyl}-L-valyl)amino]-1,6-diphényl-2-hexanyl}carbamate de 3-pyridinylméthyle [French] [ACD/IUPAC Name]
3-Pyridinylmethyl {(2R,5R)-5-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-valyl)amino]-1,6-diphenyl-2-hexanyl}carbamate [ACD/IUPAC Name]
3-Pyridinylmethyl-{(2R,5R)-5-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-valyl)amino]-1,6-diphenyl-2-hexanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,4R)-4-[[(2S)-3-methyl-2-[[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]amino]-1-oxobutyl]amino]-5-phenyl-1-(phenylmethyl)pentyl]-, 3-pyridinylmethyl ester [ACD/Index Name]
10.1021/jm400288z

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

Density: 1.2±0.1 g/cm3
Boiling Point: 911.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 504.9±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 199.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10567.23
ACD/KOC (pH 5.5): 25907.13
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11286.80
ACD/KOC (pH 7.4): 27671.26
Polar Surface Area: 154 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 594.4±3.0 cm3

Click to predict properties on the Chemicalize site






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