ChemSpider 2D Image | 1-Tert-Butyl-3-{(2s,3r)-4-[(4r)-7-Fluoro-1,1-Dioxido-4-(Propan-2-Yl)-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}urea | C27H38FN3O4S

1-Tert-Butyl-3-{(2s,3r)-4-[(4r)-7-Fluoro-1,1-Dioxido-4-(Propan-2-Yl)-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}urea

  • Molecular FormulaC27H38FN3O4S
  • Average mass519.672 Da
  • Monoisotopic mass519.256714 Da
  • ChemSpider ID35033814

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{(2S,3R)-4-[(4R)-7-Fluor-4-isopropyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenyl-2-butanyl}-3-(2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-{(2S,3R)-4-[(4R)-7-Fluoro-4-isopropyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenyl-2-butanyl}-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-{(2S,3R)-4-[(4R)-7-Fluoro-4-isopropyl-1,1-dioxydo-4,5-dihydro-1,2-benzothiazépin-2(3H)-yl]-3-hydroxy-1-phényl-2-butanyl}-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-Tert-Butyl-3-{(2s,3r)-4-[(4r)-7-Fluoro-1,1-Dioxido-4-(Propan-2-Yl)-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}urea
Urea, N-(1,1-dimethylethyl)-N'-[(1S,2R)-3-[(4R)-7-fluoro-4,5-dihydro-4-(1-methylethyl)-1,1-dioxido-1,2-benzothiazepin-2(3H)-yl]-2-hydroxy-1-(phenylmethyl)propyl]- [ACD/Index Name]
23K

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.560
Molar Refractivity: 140.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4691.06
ACD/KOC (pH 5.5): 14773.67
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4691.02
ACD/KOC (pH 7.4): 14773.53
Polar Surface Area: 107 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 434.8±3.0 cm3

Click to predict properties on the Chemicalize site


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