ChemSpider 2D Image | (4r)-N-[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-3-[(2s,3s)-2-Hydroxy-3-({n-[(Isoquinolin-5-Yloxy)acetyl]-3-(Methylsulfonyl)-L-Alanyl}amino)-4-Phenylbutanoyl]-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxamide | C40H45N5O9S2

(4r)-N-[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-3-[(2s,3s)-2-Hydroxy-3-({n-[(Isoquinolin-5-Yloxy)acetyl]-3-(Methylsulfonyl)-L-Alanyl}amino)-4-Phenylbutanoyl]-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxamide

  • Molecular FormulaC40H45N5O9S2
  • Average mass803.943 Da
  • Monoisotopic mass803.265869 Da
  • ChemSpider ID17279528
  • 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]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidin-4-carboxa mid [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]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbox amide [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]-3-(Methylsulfonyl)-L-Alanyl}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]-3-(méthylsulfonyl)-L-alanyl}amino)-4-phénylbutanoyl]-5,5-diméthyl-1,3-thiazolidine-4-car boxamide [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-(methylsulfonyl)-1-oxopropyl]amino]-1-oxo-4-phenylbut yl]-5,5-dimethyl-, (4R)- [ACD/Index Name]
075

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1205.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 187.4±3.0 kJ/mol
Flash Point: 682.8±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 212.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 77.43
ACD/KOC (pH 5.5): 732.26
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.41
ACD/KOC (pH 7.4): 921.23
Polar Surface Area: 238 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 556.6±5.0 cm3

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