Asunaprevir

Asunaprevir

Phân loại: Reagent

Tính chất: EP

Thương hiệu: Angene

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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,

: AG0039UQ
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CHI TIẾT :

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