ChemSpider 2D Image | N~1~-[(2S,3S)-3-Hydroxy-1-phenyl-4-{[(1R,2S)-2-(phenylcarbamoyl)cyclopentyl]sulfanyl}-2-butanyl]-N~2~-(2-quinolinylcarbonyl)-L-aspartamide | C36H39N5O5S

N1-[(2S,3S)-3-Hydroxy-1-phenyl-4-{[(1R,2S)-2-(phenylcarbamoyl)cyclopentyl]sulfanyl}-2-butanyl]-N2-(2-quinolinylcarbonyl)-L-aspartamide

  • Molecular FormulaC36H39N5O5S
  • Average mass653.790 Da
  • Monoisotopic mass653.267212 Da
  • ChemSpider ID439333

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

L-Aspartamide, N1-[(1S,2S)-2-hydroxy-3-[[(1R,2S)-2-[(phenylamino)carbonyl]cyclopentyl]thio]-1-(phenylmethyl)propyl]-N2-(2-quinolinylcarbonyl)- [ACD/Index Name]
N1-[(2S,3S)-3-Hydroxy-1-phényl-4-{[(1R,2S)-2-(phénylcarbamoyl)cyclopentyl]sulfanyl}-2-butanyl]-N2-(2-quinoléinylcarbonyl)-L-aspartamide [French] [ACD/IUPAC Name]
N1-[(2S,3S)-3-Hydroxy-1-phenyl-4-{[(1R,2S)-2-(phenylcarbamoyl)cyclopentyl]sulfanyl}-2-butanyl]-N2-(2-quinolinylcarbonyl)-L-aspartamide [ACD/IUPAC Name]
N2-(2-Chinolinylcarbonyl)-N1-[(2S,3S)-3-hydroxy-1-phenyl-4-{[(1R,2S)-2-(phenylcarbamoyl)cyclopentyl]sulfanyl}-2-butanyl]-L-aspartamid [German] [ACD/IUPAC Name]
L-Aspartamide, N1-[(1S,2S)-2-hydroxy-3-[[(1R,2S)-2-[(phenylamino)carbonyl]cyclopentyl]thio]-1-(phenylmethyl)propyl]-N2-(2-quinolinylcarbonyl)-

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

AIDS165130 [DBID]
AIDS-165130 [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: 1070.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.3±3.0 kJ/mol
Flash Point: 601.1±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 183.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.59
ACD/KOC (pH 5.5): 1745.56
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.57
ACD/KOC (pH 7.4): 1745.39
Polar Surface Area: 189 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 486.5±5.0 cm3

Click to predict properties on the Chemicalize site


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