ChemSpider 2D Image | N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-L-alpha-aspartyl-L-phenylalaninamide | C33H34N6O6

N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-L-α-aspartyl-L-phenylalaninamide

  • Molecular FormulaC33H34N6O6
  • Average mass610.660 Da
  • Monoisotopic mass610.253967 Da
  • ChemSpider ID23239419
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

L-Phenylalaninamide, N-[(1R,2S)-1-cyano-3-(1H-indol-3-yl)-2-[[(phenylmethoxy)carbonyl]amino]propyl]-L-α-aspartyl- [ACD/Index Name]
N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyan-3-(1H-indol-3-yl)propyl]-L-α-asparagyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-L-α-aspartyl-L-phenylalaninamide [ACD/IUPAC Name]
N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-L-α-aspartyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
(S)-3-[(1R,2S)-2-Benzyloxycarbonylamino-1-cyano-3-(1H-indol-3-yl)-propylamino]-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1028.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.4±3.0 kJ/mol
Flash Point: 575.7±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 165.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 30.27
ACD/KOC (pH 5.5): 181.21
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.94
Polar Surface Area: 199 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 455.0±3.0 cm3

Click to predict properties on the Chemicalize site






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