(2R,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxidanylidene-2-phenylazanyl-ethyl)butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxy-pyrrolidine-2-carboxamide

Systemtic Name: (2R,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxidanylidene-2-phenylazanyl-ethyl)butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxy-pyrrolidine-2-carboxamide Openeye Name: (2R,4R)-1-[(2S)-2-(2-anilino-2-oxo-ethyl)-3,3-dimethyl-butanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(6-methoxy-1-isoquinolyl)oxy]pyrrolidine-2-carboxamide CAS Name: (2R,4R)-1-[(2S)-2-(2-anilino-2-oxoethyl)-3,3-dimethyl-1-oxobutyl]-N-[(1R,2S)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-ethenylcyclopropyl]-4-[(6-methoxy-1-isoquinolinyl)oxy]-2-pyrrolidinecarboxamide IUPAC Name: (2R,4R)-1-[(2S)-2-(2-anilino-2-oxoethyl)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide Traditional Name: (2R,4R)-1-[(2S)-2-(2-anilino-2-keto-ethyl)-3,3-dimethyl-butanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(6-methoxy-1-isoquinolyl)oxy]pyrrolidine-2-carboxamide Formula: C38H45N5O8S MolecularWeight: 731.8576

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(CC(=O)NC1=CC=CC=C1)C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC=CC6=C5C=CC(=C6)OC

Isomeric SMILES

CC(C)(C)[C@H](CC(=O)NC1=CC=CC=C1)C(=O)N2C[C@@H](C[C@@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC=CC6=C5C=CC(=C6)OC

InChI

InChI=1S/C38H45N5O8S/c1-6-24-21-38(24,36(47)42-52(48,49)28-13-14-28)41-33(45)31-19-27(51-34-29-15-12-26(50-5)18-23(29)16-17-39-34)22-43(31)35(46)30(37(2,3)4)20-32(44)40-25-10-8-7-9-11-25/h6-12,15-18,24,27-28,30-31H,1,13-14,19-22H2,2-5H3,(H,40,44)(H,41,45)(H,42,47)/t24-,27-,30-,31-,38-/m1/s1