ChemSpider 2D Image | N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(2-pyrimidinylsulfonyl)-1-penten-3-yl]amino}-2-pentanyl]-4-methyl-1-piperazinecarboxamide | C27H39N9O5S

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

  • Molecular FormulaC27H39N9O5S
  • Average mass601.721 Da
  • Monoisotopic mass601.279480 Da
  • ChemSpider ID35034955

  • Double-bond stereo - Double-bond stereo

    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-(2-pyrimidinylsulfonyl)-2-propen-1-yl]amino]carbonyl]butyl]-4-methyl- [ACD/Index Name]
N-[(2S)-5-(Carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(2-pyrimidinylsulfonyl)-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-(2-pyrimidinylsulfonyl)-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-(2-pyrimidinylsulfonyl)-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-(Pyrimidin-2-Ylsulfonyl)pent-1-En-3-Yl]amino}pentan-2-Yl]-4-Methylpiperazine-1-Carboxamide
2VC

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 159.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.91
Polar Surface Area: 204 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 440.0±7.0 cm3

Click to predict properties on the Chemicalize site


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