ChemSpider 2D Image | (4S)-N-[(4S)-6,8-Difluoro-3,4-dihydro-2H-chromen-4-yl]-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | C33H35F2N3O6S

(4S)-N-[(4S)-6,8-Difluoro-3,4-dihydro-2H-chromen-4-yl]-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

  • Molecular FormulaC33H35F2N3O6S
  • Average mass639.709 Da
  • Monoisotopic mass639.221436 Da
  • ChemSpider ID8321587

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S)-N-[(4S)-6,8-Difluor-3,4-dihydro-2H-chromen-4-yl]-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidin-4-carboxamid [German] [ACD/IUPAC Name]
(4S)-N-[(4S)-6,8-Difluoro-3,4-dihydro-2H-chromen-4-yl]-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide [ACD/IUPAC Name]
(4S)-N-[(4S)-6,8-Difluoro-3,4-dihydro-2H-chromén-4-yl]-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-méthylbenzoyl)amino]-4-phénylbutanoyl}-5,5-diméthyl-1,3-thiazolidine-4-carboxamide [French] [ACD/IUPAC Name]
4-Thiazolidinecarboxamide, N-[(4S)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-1-oxo-4-phenylbutyl]-5,5-dimethyl-, (4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 860.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 474.3±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 166.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2272.22
ACD/KOC (pH 5.5): 8792.88
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2254.93
ACD/KOC (pH 7.4): 8725.97
Polar Surface Area: 154 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 451.3±5.0 cm3

Click to predict properties on the Chemicalize site


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