ChemSpider 2D Image | N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]amino}-2-pentanyl]-4-methyl-1-piperazinecarboxamide | C29H41N7O5S

N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]amino}-2-pentanyl]-4-methyl-1-piperazinecarboxamide

  • Molecular FormulaC29H41N7O5S
  • Average mass599.745 Da
  • Monoisotopic mass599.289001 Da
  • ChemSpider ID35034953

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Piperazinecarboxamide, N-[(1S)-4-[[(aminoiminomethyl)amino]oxy]-1-[[[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propen-1-yl]amino]carbonyl]butyl]-4-methyl- [ACD/Index Name]
N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]amino}-2-pentanyl]-4-methyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]amino}-2-pentanyl]-4-methyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phényl-1-(phénylsulfonyl)-1-pentén-3-yl]amino}-2-pentanyl]-4-méthyl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 162.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 31.78
Polar Surface Area: 178 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 462.7±7.0 cm3

Click to predict properties on the Chemicalize site


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