ChemSpider 2D Image | 2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid | C27H32N4O9S

2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid

  • Molecular FormulaC27H32N4O9S
  • Average mass588.629 Da
  • Monoisotopic mass588.189026 Da
  • ChemSpider ID4449886
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-[{2-[(1E)-3-Amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[{2-[(1E)-3-Amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid [ACD/IUPAC Name]
2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid
Acide 2-[{2-[(1E)-3-amino-3-oxo-1-propén-1-yl]-4-[(2S)-2-[(méthylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phényl}(carboxycarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[(1E)-3-amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl](carboxycarbonyl)amino]- [ACD/Index Name]
Compound 17
Oxalylarylaminobenzoic Acid Analog 17

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 421.1±3.0 cm3

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