ChemSpider 2D Image | N-(7-{4-[(3R)-3-[(4-{[4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)benzoyl]sulfamoyl}-2-[(trifluoromethyl)sulfonyl]phenyl)amino]-4-(phenylsulfanyl)butyl]-1-piperaziny l}-7-oxoheptanoyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide | C77H96ClF3N10O10S4

N-(7-{4-[(3R)-3-[(4-{[4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)benzoyl]sulfamoyl}-2-[(trifluoromethyl)sulfonyl]phenyl)amino]-4-(phenylsulfanyl)butyl]-1-piperaziny l}-7-oxoheptanoyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide

  • Molecular FormulaC77H96ClF3N10O10S4
  • Average mass1542.355 Da
  • Monoisotopic mass1540.583374 Da
  • ChemSpider ID88297533

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2365172-42-3 [RN]
L-Prolinamide, N-[7-[4-[(3R)-3-[[4-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]benzoyl]amino]sulfonyl]-2-[(trifluoromethyl)sulfonyl]phenyl]amino]-4-(phenylthio)bu tyl]-1-piperazinyl]-1,7-dioxoheptyl]-3-methyl-L-valyl-4-hydroxy-N-[(1S)-1-[4-(4-methyl-5-thiazolyl)phenyl]ethyl]-, (4R)- [ACD/Index Name]
N-(7-{4-[(3R)-3-[(4-{[4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)benzoyl]sulfamoyl}-2-[(trifluoromethyl)sulfonyl]phenyl)amino]-4-(phenylsulfanyl)butyl]-1-piperaziny l}-7-oxoheptanoyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide [ACD/IUPAC Name]
N-(7-{4-[(3R)-3-[(4-{[4-(4-{[2-(4-Chlorophényl)-5,5-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)benzoyl]sulfamoyl}-2-[(trifluorométhyl)sulfonyl]phényl)amino]-4-(phénylsulfanyl)butyl]-1-pipéraziny l}-7-oxoheptanoyl)-3-méthyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-méthyl-1,3-thiazol-5-yl)phényl]éthyl}-L-prolinamide [French] [ACD/IUPAC Name]
N-(7-{4-[(3R)-3-[(4-{[4-(4-{[2-(4-Chlorphenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)benzoyl]sulfamoyl}-2-[(trifluormethyl)sulfonyl]phenyl)amino]-4-(phenylsulfanyl)butyl]-1-piperazinyl} -7-oxoheptanoyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamid [German] [ACD/IUPAC Name]
2365172-42-3 (free base)
BCL2L1
DT2216
DT-2216

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: 1.659
Molar Refractivity: 408.1±0.4 cm3
#H bond acceptors: 20
#H bond donors: 5
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 4
ACD/LogP: 14.13
ACD/LogD (pH 5.5): 9.13
ACD/BCF (pH 5.5): 809096.75
ACD/KOC (pH 5.5): 66969.38
ACD/LogD (pH 7.4): 10.35
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1122649.88
Polar Surface Area: 321 Å2
Polarizability: 161.8±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 1107.2±5.0 cm3

Click to predict properties on the Chemicalize site


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