ChemSpider 2D Image | N-(Benzyloxy)-N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-2,4,6-trimethyl-1-(methylsulfonyl)-1,4-dihydro-3,5-pyridinedicarboxamide | C31H40N4O6S

N-(Benzyloxy)-N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-2,4,6-trimethyl-1-(methylsulfonyl)-1,4-dihydro-3,5-pyridinedicarboxamide

  • Molecular FormulaC31H40N4O6S
  • Average mass596.737 Da
  • Monoisotopic mass596.266846 Da
  • ChemSpider ID24750107
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

3,5-Pyridinedicarboxamide, N3-[(1S,2R)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]-1,4-dihydro-2,4,6-trimethyl-1-(methylsulfonyl)-N5-(phenylmethoxy)- [ACD/Index Name]
N-(Benzyloxy)-N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-2,4,6-trimethyl-1-(methylsulfonyl)-1,4-dihydro-3,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N-(Benzyloxy)-N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-2,4,6-trimethyl-1-(methylsulfonyl)-1,4-dihydro-3,5-pyridinedicarboxamide [ACD/IUPAC Name]
N-(Benzyloxy)-N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phényl-2-butanyl]-2,4,6-triméthyl-1-(méthylsulfonyl)-1,4-dihydro-3,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
Benzyl 5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamoyl)-2,4,6-trimethyl-1-(methylsulfonyl)-1,4-dihydropyridine-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 161.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.16
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 35.77
ACD/KOC (pH 7.4): 252.98
Polar Surface Area: 145 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 454.2±5.0 cm3

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