ChemSpider 2D Image | N-[(3S,4S)-3-{[4-(Allyl{[(4-nitrobenzyl)oxy]carbonyl}amino)-1-piperidinyl]methyl}-4-phenylcyclopentyl]valine | C33H44N4O6

N-[(3S,4S)-3-{[4-(Allyl{[(4-nitrobenzyl)oxy]carbonyl}amino)-1-piperidinyl]methyl}-4-phenylcyclopentyl]valine

  • Molecular FormulaC33H44N4O6
  • Average mass592.726 Da
  • Monoisotopic mass592.326111 Da
  • ChemSpider ID8005757

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

N-[(3S,4S)-3-{[4-(Allyl{[(4-nitrobenzyl)oxy]carbonyl}amino)-1-piperidinyl]methyl}-4-phenylcyclopentyl]valin [German] [ACD/IUPAC Name]
N-[(3S,4S)-3-{[4-(Allyl{[(4-nitrobenzyl)oxy]carbonyl}amino)-1-piperidinyl]methyl}-4-phenylcyclopentyl]valine [ACD/IUPAC Name]
N-[(3S,4S)-3-{[4-(Allyl{[(4-nitrobenzyl)oxy]carbonyl}amino)-1-pipéridinyl]méthyl}-4-phénylcyclopentyl]valine [French] [ACD/IUPAC Name]
Valine, N-[(3S,4S)-3-[[4-[[[(4-nitrophenyl)methoxy]carbonyl]-2-propen-1-ylamino]-1-piperidinyl]methyl]-4-phenylcyclopentyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 733.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.1±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 165.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 6.51
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 4.88
ACD/KOC (pH 7.4): 13.56
Polar Surface Area: 128 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 480.2±5.0 cm3

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