Phân loại: Reagent
Tính chất: EP
Thương hiệu: Angene
CAS Number | 630420-16-5 |
Catalog Number | AG0039UQ(AGN-PC-00SKTK) |
Chemical Name | (1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide |
IUPAC Name | 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 |
InChI | InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 |
InChI Key | XRWSZZJLZRKHHD-WVWIJVSJSA-N |
MDL Number | MFCD27987900 |
Molecular Formula | C35H46ClN5O9S |
Molecular Weight | 748.2858 |
SMILES | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)Oc1ncc(c2c1cc(Cl)cc2)OC)C(=O)NS(=O)(=O)C1CC1 |
UNII | S9X0KRJ00S |
Synonyms |
asunaprevir, BMS 650032, BMS-650032, Asunaprevir, 630420-16-5, BMS-650032, UNII-S9X0KRJ00S, BMS 650032, S9X0KRJ00S, Asunaprevir (BMS-650032), N-(Tert-Butoxycarbonyl)-3-Methyl-L-Valyl-(4r)-4-[(7-Chloro-4-Methoxyisoquinolin-1-Yl)oxy]-N-{(1r,2s)-1-[(Cyclopropylsulfonyl)carbamoyl]-2-Ethenylcyclopropyl}-L-Prolinamide, Asunaprevir [USAN:INN], Sunvepra (TN), 2R9, 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, BMS650032, Asunaprevir (JAN/USAN), SCHEMBL2630655, CHEMBL2105735, EX-A386, CHEBI:134723, BCP08230, EBD638435, MFCD27987900, ZINC85540202, CS-0674, DB11586, SB16627, HY-14434, D10093, 1,1-Dimethylethyl ((1S)-1-(((2S,4R)-4-(7-chloro-4methoxyisoquinolin-1-yloxy)-2- (((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl)carbamoyl) pyrrolidin-1-yl)carbonyl)-2,2-dimethylpropyl)carbamate, 1,1-dimethylethyl ((1S)-1-{((2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yloxy)-2-({(1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl}carbamoyl) pyrrolidin-1-yl)carbonyl}-2,2-dimethylpropyl)carbamate, 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, Cyclopropanecarboxamide, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-L-valyl-(4R)-4- ((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2- ethenyl-, (1R,2S)-, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-L-prolinamide, tert-butyl ((S)-1-((2S,4R)-4-((7-chloro-4-methoxyisoquinolin-1-yl)oxy)-2-(((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate, tert-butyl (S)-1-((2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yloxy)-2-((1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinylcyclopropylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylcarbamate, tert-butyl (S)-1-((2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yloxy)-2-((1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinylcyclopropylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylcarbamate;, sunvepra, Asunaprevir [USAN], D04MCY, A3195, (1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide, |
Complexity | 1470 |
Compound Is Canonicalized | Yes |
Covalently-Bonded Unit Count | 1 |
Defined Atom Stereocenter Count | 5 |
Defined Bond Stereocenter Count | 0 |
Exact Mass | 747.27g/mol |
Formal Charge | 0 |
Heavy Atom Count | 51 |
Hydrogen Bond Acceptor Count | 10 |
Hydrogen Bond Donor Count | 3 |
Isotope Atom Count | 0 |
Molecular Weight | 748.289g/mol |
Monoisotopic Mass | 747.27g/mol |
Rotatable Bond Count | 14 |
Topological Polar Surface Area | 191A^2 |
Undefined Atom Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Symbol: | |
Hazard statements | H302-H315-H319-H335 |
Precuationary statements | P261-P305+P351+P338 |
Siginal words |