ChemSpider 2D Image | N~2~-{[(2-Ethyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamide | C36H46N6O5S2

N2-{[(2-Ethyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamide

  • Molecular FormulaC36H46N6O5S2
  • Average mass706.918 Da
  • Monoisotopic mass706.297119 Da
  • ChemSpider ID449984

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Carbamic acid, N-[(1S,3S,4S)-4-[[(2S)-2-[[[[(2-ethyl-4-thiazolyl)methyl]methylamino]carbonyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester [ACD/Index Name]
N2-{[(2-Ethyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamid [German] [ACD/IUPAC Name]
N2-{[(2-Ethyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamide [ACD/IUPAC Name]
N2-{[(2-Éthyl-1,3-thiazol-4-yl)méthyl](méthyl)carbamoyl}-N-[(2S,3S,5S)-3-hydroxy-1,6-diphényl-5-{[(1,3-thiazol-5-ylméthoxy)carbonyl]amino}-2-hexanyl]-L-valinamide [French] [ACD/IUPAC Name]
N1-((1S,2S,4S)-1-Benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-N2-{[[(2-ethyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-L-valinamide

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

AIDS192412 [DBID]
AIDS-192412 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 950.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.0±3.0 kJ/mol
Flash Point: 528.9±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 194.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2327.03
ACD/KOC (pH 5.5): 8935.12
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2330.15
ACD/KOC (pH 7.4): 8947.11
Polar Surface Area: 202 Å2
Polarizability: 77.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 564.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement