ChemSpider 2D Image | Nalpha-{[(1S,3S,4R,5R)-3-{[(3-Fluorophenyl)carbamoyl]amino}-1,4,5-trihydroxycyclohexyl]carbonyl}-D-tryptophanamide | C25H28FN5O6

Nα-{[(1S,3S,4R,5R)-3-{[(3-Fluorophenyl)carbamoyl]amino}-1,4,5-trihydroxycyclohexyl]carbonyl}-D-tryptophanamide

  • Molecular FormulaC25H28FN5O6
  • Average mass513.518 Da
  • Monoisotopic mass513.202332 Da
  • ChemSpider ID5477757

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-Indole-3-propanamide, α-[[[(1S,3S,4R,5R)-3-[[[(3-fluorophenyl)amino]carbonyl]amino]-1,4,5-trihydroxycyclohexyl]carbonyl]amino]-, (αR)- [ACD/Index Name]
Nα-{[(1S,3S,4R,5R)-3-{[(3-Fluorophenyl)carbamoyl]amino}-1,4,5-trihydroxycyclohexyl]carbonyl}-D-tryptophanamide [ACD/IUPAC Name]
Nα-{[(1S,3S,4R,5R)-3-{[(3-Fluorophényl)carbamoyl]amino}-1,4,5-trihydroxycyclohexyl]carbonyl}-D-tryptophaneamide [French] [ACD/IUPAC Name]
Nα-{[(1S,3S,4R,5R)-3-{[(3-Fluorphenyl)carbamoyl]amino}-1,4,5-trihydroxycyclohexyl]carbonyl}-D-tryptophanamid [German] [ACD/IUPAC Name]

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

ZINC04221864 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 873.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 482.1±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 84.63
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 84.63
Polar Surface Area: 190 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 85.3±5.0 dyne/cm
Molar Volume: 339.4±5.0 cm3

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