ChemSpider 2D Image | Histidyl-D-tryptophyl-N-[1-{[N-(6-amino-2-carbamoylhexanoyl)-L-phenylalanyl]amino}-2-(1H-indol-3-yl)ethyl]alaninamide | C46H56N12O6

Histidyl-D-tryptophyl-N-[1-{[N-(6-amino-2-carbamoylhexanoyl)-L-phenylalanyl]amino}-2-(1H-indol-3-yl)ethyl]alaninamide

  • Molecular FormulaC46H56N12O6
  • Average mass873.014 Da
  • Monoisotopic mass872.444580 Da
  • ChemSpider ID23121828

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

Alaninamide, histidyl-D-tryptophyl-N-[1-[[(2S)-2-[[6-amino-2-(aminocarbonyl)-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
Histidyl-D-tryptophyl-N-[1-{[N-(6-amino-2-carbamoylhexanoyl)-L-phenylalanyl]amino}-2-(1H-indol-3-yl)ethyl]alaninamid [German] [ACD/IUPAC Name]
Histidyl-D-tryptophyl-N-[1-{[N-(6-amino-2-carbamoylhexanoyl)-L-phenylalanyl]amino}-2-(1H-indol-3-yl)ethyl]alaninamide [ACD/IUPAC Name]
Histidyl-D-tryptophyl-N-[1-{[N-(6-amino-2-carbamoylhexanoyl)-L-phénylalanyl]amino}-2-(1H-indol-3-yl)éthyl]alaninamide [French] [ACD/IUPAC Name]
2-(4-Amino-butyl)-N-[1-((S)-1-{2-[(R)-2-[2-amino-3-(1H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-1-oxo-propylamino]-propionylamino}-2-1H-indol-3-yl-ethylcarbamoyl)-2-phenyl-ethyl]-malonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1406.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 215.2±3.0 kJ/mol
Flash Point: 804.3±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 242.9±0.3 cm3
#H bond acceptors: 18
#H bond donors: 14
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 301 Å2
Polarizability: 96.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 654.5±3.0 cm3

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