ChemSpider 2D Image | Benzyl {(2S,3R)-3-hydroxy-4-[(2S,4R)-2-[(2-methyl-2-propanyl)carbamoyl]-4-(2-pyridinylsulfanyl)-1-piperidinyl]-1-phenyl-2-butanyl}carbamate | C33H42N4O4S

Benzyl {(2S,3R)-3-hydroxy-4-[(2S,4R)-2-[(2-methyl-2-propanyl)carbamoyl]-4-(2-pyridinylsulfanyl)-1-piperidinyl]-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC33H42N4O4S
  • Average mass590.776 Da
  • Monoisotopic mass590.292664 Da
  • ChemSpider ID439468

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{(2S,3R)-3-Hydroxy-4-[(2S,4R)-2-[(2-méthyl-2-propanyl)carbamoyl]-4-(2-pyridinylsulfanyl)-1-pipéridinyl]-1-phényl-2-butanyl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {(2S,3R)-3-hydroxy-4-[(2S,4R)-2-[(2-methyl-2-propanyl)carbamoyl]-4-(2-pyridinylsulfanyl)-1-piperidinyl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
Benzyl-{(2S,3R)-3-hydroxy-4-[(2S,4R)-2-[(2-methyl-2-propanyl)carbamoyl]-4-(2-pyridinylsulfanyl)-1-piperidinyl]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(2-pyridinylthio)-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester [ACD/Index Name]
N-tert-butyl-1-[3(S)-[(N-benzyloxycarbonylamino]-2(R)-hydroxy-4-phenylbutyl]-4(R)-(2-pyridinyl-thio)piperidine-2(S)-carboxamide

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

AIDS165275 [DBID]
AIDS-165275 [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: 806.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 441.6±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 168.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 1668.39
ACD/KOC (pH 5.5): 5681.13
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3513.55
ACD/KOC (pH 7.4): 11964.16
Polar Surface Area: 129 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 477.8±5.0 cm3

Click to predict properties on the Chemicalize site


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