ChemSpider 2D Image | (2S)-2-[({(3'R,5'S)-1'-[(3-Cyanophenyl)sulfonyl]-1,3'-bipyrrolidin-5'-yl}carbonyl)amino]-3-{4-[(3,5-dichloroisonicotinoyl)amino]phenyl}propanoic acid | C31H30Cl2N6O6S

(2S)-2-[({(3'R,5'S)-1'-[(3-Cyanophenyl)sulfonyl]-1,3'-bipyrrolidin-5'-yl}carbonyl)amino]-3-{4-[(3,5-dichloroisonicotinoyl)amino]phenyl}propanoic acid

  • Molecular FormulaC31H30Cl2N6O6S
  • Average mass685.578 Da
  • Monoisotopic mass684.132446 Da
  • ChemSpider ID24631209

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[({(3'R,5'S)-1'-[(3-Cyanophenyl)sulfonyl]-1,3'-bipyrrolidin-5'-yl}carbonyl)amino]-3-{4-[(3,5-dichloroisonicotinoyl)amino]phenyl}propanoic acid [ACD/IUPAC Name]
(2S)-2-[({(3'R,5'S)-1'-[(3-Cyanphenyl)sulfonyl]-1,3'-bipyrrolidin-5'-yl}carbonyl)amino]-3-{4-[(3,5-dichlorisonicotinoyl)amino]phenyl}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-[({(3'R,5'S)-1'-[(3-cyanophényl)sulfonyl]-1,3'-bipyrrolidin-5'-yl}carbonyl)amino]-3-{4-[(3,5-dichloroisonicotinoyl)amino]phényl}propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 170.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 181 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 85.6±5.0 dyne/cm
Molar Volume: 441.9±5.0 cm3

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