Asunaprevir

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Properties Simple | Detailed

Formula C35H46ClN5O9S
IUPAC Name tert-butyl n-[(1s)-1-[(2s,4r)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
Molecular Mass 748.286 g·mol−1
Heat of Formation -1374.7 ± 16.7 kJ·mol−1
Dipole Moment 7.13 ± 1.08 D
Volume 872.52 Å 3
Surface Area 681.24 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • carbamic acid, [(1s)-1-[[(2s,4r)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester
  • n-[(1s)-1-[(2s,4r)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamic acid tert-butyl ester
  • n-[(1s)-1-[[(2s,4r)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[[(1r,2s)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-vinylcyclopropyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-2,2-dimethylpropyl]carbamic acid tert-butyl ester
  • tert-butyl n-[(1s)-1-[(2s,4r)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
  • tert-butyl n-[(2s)-1-[(2s,4r)-4-(7-chloro-4-methoxy-isoquinolin-1-yl)oxy-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
  • tert-butyl n-[(2s)-1-[(2s,4r)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
InChIKey XRWSZZJLZRKHHD-WVWIJVSJSA-N
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