ChemSpider 2D Image | PD 168368 | C31H34N6O4

PD 168368

  • Molecular FormulaC31H34N6O4
  • Average mass554.640 Da
  • Monoisotopic mass554.264160 Da
  • ChemSpider ID8113160

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Indole-3-propanamide, α-methyl-α-[[[(4-nitrophenyl)amino]carbonyl]amino]-N-[[1-(2-pyridinyl)cyclohexyl]methyl]-, (αS)- [ACD/Index Name]
204066-82-0 [RN]
PD 168368
α-Methyl-Nα-[(4-nitrophenyl)carbamoyl]-N-{[1-(2-pyridinyl)cyclohexyl]methyl}-L-tryptophanamid [German] [ACD/IUPAC Name]
α-Methyl-Nα-[(4-nitrophenyl)carbamoyl]-N-{[1-(2-pyridinyl)cyclohexyl]methyl}-L-tryptophanamide [ACD/IUPAC Name]
α-Méthyl-Nα-[(4-nitrophényl)carbamoyl]-N-{[1-(2-pyridinyl)cyclohexyl]méthyl}-L-tryptophaneamide [French] [ACD/IUPAC Name]
α-Methyl-Nα-[(4-nitrophenyl)carbamoyl]-N-{[1-(pyridin-2-yl)cyclohexyl]methyl}-L-tryptophanamide
(?S)-?-methyl-?-[[[(4-nitrophenyl)amino]carbonyl]amino]-N-[[1-(2-pyridinyl)cyclohexyl]methyl]-1H-indole-3-propanamide
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
(2S)-3-(1H-INDOL-3-YL)-2-METHYL-2-{[(4-NITROPHENYL)CARBAMOYL]AMINO}-N-{[1-(PYRIDIN-2-YL)CYCLOHEXYL]METHYL}PROPANAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 819.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 449.5±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 157.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 1686.94
ACD/KOC (pH 5.5): 5535.18
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3980.68
ACD/KOC (pH 7.4): 13061.37
Polar Surface Area: 145 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 426.6±3.0 cm3

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