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

N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-D-β-aspartylphenylalaninamide

  • Molecular FormulaC33H34N6O6
  • Average mass610.660 Da
  • Monoisotopic mass610.253967 Da
  • ChemSpider ID23239161

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyan-3-(1H-indol-3-yl)propyl]-D-β-asparagylphenylalaninamid [German] [ACD/IUPAC Name]
N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-D-β-aspartylphenylalaninamide [ACD/IUPAC Name]
N-[(1R,2S)-2-{[(Benzyloxy)carbonyl]amino}-1-cyano-3-(1H-indol-3-yl)propyl]-D-β-aspartylphénylalaninamide [French] [ACD/IUPAC Name]
Phenylalaninamide, N-[(1R,2S)-1-cyano-3-(1H-indol-3-yl)-2-[[(phenylmethoxy)carbonyl]amino]propyl]-D-β-aspartyl- [ACD/Index Name]
(R)-2-((R)-2-Benzyloxycarbonylamino-1-cyano-3-(S)-1H-indol-3-yl-propylamino)-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL367057/

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

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: 5.14
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 23.08
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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

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