ChemSpider 2D Image | 4-{[(2S)-2-({2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}amino)-2-(1H-imidazol-5-yl)acetyl]amino}-5-cyclohexyl-2,4,5-trideoxy-1-(4-pyridinyl)-L-threo-pentose | C35H47N5O6S

4-{[(2S)-2-({2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}amino)-2-(1H-imidazol-5-yl)acetyl]amino}-5-cyclohexyl-2,4,5-trideoxy-1-(4-pyridinyl)-L-threo-pentose

  • Molecular FormulaC35H47N5O6S
  • Average mass665.843 Da
  • Monoisotopic mass665.324707 Da
  • ChemSpider ID8115217

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

4-{[(2S)-2-({2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}amino)-2-(1H-imidazol-5-yl)acetyl]amino}-5-cyclohexyl-2,4,5-trideoxy-1-(4-pyridinyl)-L-threo-pentose [ACD/IUPAC Name]
4-{[(2S)-2-({2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}amino)-2-(1H-imidazol-5-yl)acetyl]amino}-5-cyclohexyl-2,4,5-tridesoxy-1-(4-pyridinyl)-L-threo-pentose [German] [ACD/IUPAC Name]
4-{[(2S)-2-({2-Benzyl-3-[(2-méthyl-2-propanyl)sulfonyl]propanoyl}amino)-2-(1H-imidazol-5-yl)acétyl]amino}-5-cyclohexyl-2,4,5-tridésoxy-1-(4-pyridinyl)-L-thréo-pentose [French] [ACD/IUPAC Name]
L-threo-Pentose, 5-cyclohexyl-2,4,5-trideoxy-4-[[(2S)-2-[[3-[(1,1-dimethylethyl)sulfonyl]-1-oxo-2-(phenylmethyl)propyl]amino]-2-(1H-imidazol-5-yl)acetyl]amino]-1-(4-pyridinyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1003.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.4±3.0 kJ/mol
Flash Point: 560.8±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 178.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 30.12
ACD/KOC (pH 5.5): 311.89
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.84
ACD/KOC (pH 7.4): 723.16
Polar Surface Area: 180 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 536.5±3.0 cm3

Click to predict properties on the Chemicalize site


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