ChemSpider 2D Image | N~1~-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-(isobutylcarbamoyl)octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}-N~2~-(2-quinolinylcarbonyl)-L-aspartamide | C38H50N6O5

N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-(isobutylcarbamoyl)octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}-N2-(2-quinolinylcarbonyl)-L-aspartamide

  • Molecular FormulaC38H50N6O5
  • Average mass670.841 Da
  • Monoisotopic mass670.384277 Da
  • ChemSpider ID12285039

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

L-Aspartamide, N1-[(1S,2R)-2-hydroxy-3-[(3S,4aS,8aS)-octahydro-3-[[(2-methylpropyl)amino]carbonyl]-2(1H)-isoquinolinyl]-1-(phenylmethyl)propyl]-N2-(2-quinolinylcarbonyl)- [ACD/Index Name]
N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-(isobutylcarbamoyl)octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}-N2-(2-quinoléinylcarbonyl)-L-aspartamide [French] [ACD/IUPAC Name]
N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-(isobutylcarbamoyl)octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}-N2-(2-quinolinylcarbonyl)-L-aspartamide [ACD/IUPAC Name]
N2-(2-Chinolinylcarbonyl)-N1-{(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-(isobutylcarbamoyl)octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}-L-aspartamid [German] [ACD/IUPAC 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: 1019.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.0±3.0 kJ/mol
Flash Point: 570.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 189.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 77.76
ACD/KOC (pH 5.5): 451.50
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 505.39
ACD/KOC (pH 7.4): 2934.49
Polar Surface Area: 167 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 554.2±3.0 cm3

Click to predict properties on the Chemicalize site


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