ChemSpider 2D Image | 5-(4-Chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)-1-piperazinyl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid | C47H50ClN7O6S2

5-(4-Chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)-1-piperazinyl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid

  • Molecular FormulaC47H50ClN7O6S2
  • Average mass908.526 Da
  • Monoisotopic mass907.295227 Da
  • ChemSpider ID28669282

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrrole-3-carboxylic acid, 5-(4-chlorophenyl)-4-[3-[4-[4-[[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]amino]phenyl]-1-piperazinyl]phenyl]-1,2-dimethyl- [ACD/Index Name]
5-(4-Chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)-1-piperazinyl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
5-(4-Chlorphenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)-1-piperazinyl]phenyl}-1,2-dimethyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
Acide 5-(4-chlorophényl)-4-{3-[4-(4-{[(4-{[(2R)-4-(diméthylamino)-1-(phénylsulfanyl)-2-butanyl]amino}-3-nitrophényl)sulfonyl]amino}phényl)-1-pipérazinyl]phényl}-1,2-diméthyl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 995.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.1±3.0 kJ/mol
Flash Point: 555.7±37.1 °C
Index of Refraction: 1.663
Molar Refractivity: 252.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 9.98
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 4409.92
ACD/KOC (pH 5.5): 2031.97
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 12912.22
ACD/KOC (pH 7.4): 5949.61
Polar Surface Area: 190 Å2
Polarizability: 99.9±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 679.9±7.0 cm3

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