(2S,4R)-4-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S,4R)-4-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide Openeye Name: (2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[4-(p-tolyl)thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide CAS Name: (2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-N-[(1R,2S)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[4-(4-methylphenyl)-2-thiazolyl]amino]-1-oxobutyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide Traditional Name: (2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[4-(p-tolyl)thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide Formula: C40H45ClN6O7S2 MolecularWeight: 821.4043

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CSC(=N2)NC(C(=O)N3CC(CC3C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5)OC6=NC=C(C7=C6C=C(C=C7)Cl)OC)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=CSC(=N2)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5)OC6=NC=C(C7=C6C=C(C=C7)Cl)OC)C(C)(C)C

InChI

InChI=1S/C40H45ClN6O7S2/c1-7-24-18-40(24,37(50)46-56(51,52)27-13-14-27)45-34(48)31-17-26(54-35-29-16-25(41)12-15-28(29)32(53-6)19-42-35)20-47(31)36(49)33(39(3,4)5)44-38-43-30(21-55-38)23-10-8-22(2)9-11-23/h7-12,15-16,19,21,24,26-27,31,33H,1,13-14,17-18,20H2,2-6H3,(H,43,44)(H,45,48)(H,46,50)/t24-,26-,31+,33-,40-/m1/s1