ChemSpider 2D Image | samatasvir | C47H48N8O6S2

samatasvir

  • Molecular FormulaC47H48N8O6S2
  • Average mass885.064 Da
  • Monoisotopic mass884.313843 Da
  • ChemSpider ID65323042

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Butanone, 2-[[(1E)-hydroxymethoxymethylene]amino]-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-[[(1E)-hydroxymethoxymethylene]amino]-2-phenylacetyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]thieno[3,2-b]thien- 2-yl]phenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]-3-methyl-, (2S)- [ACD/Index Name]
Hydrogéno{(2S)-1-[(2S)-2-(5-{4-[5-(2-{(2S)-1-[(2R)-2-{(E)-[hydroxy(méthoxy)méthylène]amino}-2-phénylacétyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)thiéno[3,2-b]thiophén-2-yl]phényl}-1H-imidazol-2-yl)-1- pyrrolidinyl]-3-méthyl-1-oxo-2-butanyl}carbonimidate de méthyle [French] [ACD/IUPAC Name]
Methyl hydrogen {(2S)-1-[(2S)-2-(5-{4-[5-(2-{(2S)-1-[(2R)-2-{(E)-[hydroxy(methoxy)methylene]amino}-2-phenylacetyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)thieno[3,2-b]thiophen-2-yl]phenyl}-1H-imidazol-2 -yl)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbonimidate [ACD/IUPAC Name]
Methyl-hydrogen{(2S)-1-[(2S)-2-(5-{4-[5-(2-{(2S)-1-[(2R)-2-{(E)-[hydroxy(methoxy)methylen]amino}-2-phenylacetyl]-2-pyrrolidinyl}-1H-benzimidazol-6-yl)thieno[3,2-b]thiophen-2-yl]phenyl}-1H-imidazol-2-y l)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}kohlenstoffimidat [German] [ACD/IUPAC Name]
samatasvir [INN] [USAN] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 243.5±0.5 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 11.55
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 217251.70
ACD/KOC (pH 5.5): 125141.58
ACD/LogD (pH 7.4): 8.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 889360.00
Polar Surface Area: 238 Å2
Polarizability: 96.5±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 607.3±7.0 cm3

Click to predict properties on the Chemicalize site


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