ChemSpider 2D Image | N-[(2S,4S,5S)-4-Hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-N~2~-{[(2-isopropyl-1,3-thiazol-5-yl)methyl](methyl)carbamoyl}-D-valinamide | C37H48N6O5S2

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

  • Molecular FormulaC37H48N6O5S2
  • Average mass720.944 Da
  • Monoisotopic mass720.312744 Da
  • ChemSpider ID408753

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Carbamic acid, N-[(1S,2S,4S)-2-hydroxy-4-[[(2R)-3-methyl-2-[[[methyl[[2-(1-methylethyl)-5-thiazolyl]methyl]amino]carbonyl]amino]-1-oxobutyl]amino]-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester [ACD/Index Name]
N-[(2S,4S,5S)-4-Hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-N2-{[(2-isopropyl-1,3-thiazol-5-yl)methyl](methyl)carbamoyl}-D-valinamid [German] [ACD/IUPAC Name]
N-[(2S,4S,5S)-4-Hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-N2-{[(2-isopropyl-1,3-thiazol-5-yl)methyl](methyl)carbamoyl}-D-valinamide [ACD/IUPAC Name]
N-[(2S,4S,5S)-4-Hydroxy-1,6-diphényl-5-{[(1,3-thiazol-5-ylméthoxy)carbonyl]amino}-2-hexanyl]-N2-{[(2-isopropyl-1,3-thiazol-5-yl)méthyl](méthyl)carbamoyl}-D-valinamide [French] [ACD/IUPAC Name]
(2R)-N-{(1S,3S,4S)-3-Hydroxy-5-phenyl-1-benzyl-4-[(1,3-thiazol-5-ylmethoxy)carbonylamino]pentyl}-3-methyl-2-[(methyl{[2-(methylethyl)(1,3-thiazol-5-yl)]methyl}amino)carbonylamino]butanamide
Ritonavir diastereoisomer

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

A-117673 [DBID]
AIDS043518 [DBID]
AIDS-043518 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 947.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 526.6±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 198.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4333.13
ACD/KOC (pH 5.5): 13921.03
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4362.86
ACD/KOC (pH 7.4): 14016.55
Polar Surface Area: 202 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 581.7±3.0 cm3

Click to predict properties on the Chemicalize site


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