ChemSpider 2D Image | (4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | C40H45N5O7S2

(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

  • Molecular FormulaC40H45N5O7S2
  • Average mass771.945 Da
  • Monoisotopic mass771.276062 Da
  • ChemSpider ID17279529

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(5-isochinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidin-4-carboxamid [German] [ACD/IUPAC Name]
(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide [ACD/IUPAC Name]
(4r)-N-[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-3-[(2s,3s)-2-Hydroxy-3-({n-[(Isoquinolin-5-Yloxy)acetyl]-S-Methyl-L-Cysteinyl}amino)-4-Phenylbutanoyl]-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxamide
(4R)-N-[(1S,2R)-2-Hydroxy-2,3-dihydro-1H-indén-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[2-(5-isoquinoléinyloxy)acétyl]-S-méthyl-L-cystéinyl}amino)-4-phénylbutanoyl]-5,5-diméthyl-1,3-thiazolidine-4-carboxamid e [French] [ACD/IUPAC Name]
4-Thiazolidinecarboxamide, N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[2-(5-isoquinolinyloxy)acetyl]amino]-3-(methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]- 5,5-dimethyl-, (4R)- [ACD/Index Name]
CHEMBL440965
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL440965/
O33

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1135.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.3±3.0 kJ/mol
Flash Point: 640.4±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 211.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1459.29
ACD/KOC (pH 5.5): 5986.56
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1840.14
ACD/KOC (pH 7.4): 7548.93
Polar Surface Area: 221 Å2
Polarizability: 83.8±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 551.7±5.0 cm3

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