(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[8-chloranyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid

Systemtic Name: (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[8-chloranyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid Openeye Name: (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid CAS Name: (1R,2S)-1-[[[(2S,4R)-1-[(2S)-2-[[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-4-[[8-chloro-2-[2-(propan-2-ylamino)-4-thiazolyl]-7-[2-[4-(2,2,2-trifluoroethyl)-1-piperazinyl]ethoxy]-4-quinolinyl]oxy]-2-pyrrolidinyl]-oxomethyl]amino]-2-ethenyl-1-cyclopropanecarboxylic acid IUPAC Name: (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid Traditional Name: (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazino]ethoxy]-4-quinolyl]oxy]prolyl]amino]-2-vinyl-cyclopropanecarboxylic acid Formula: C47H60ClF3N8O8S MolecularWeight: 989.54131

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OCCN4CCN(CC4)CC(F)(F)F)C(=C2)OC5CC(N(C5)C(=O)C(C(C)(C)C)NC(=O)OC6CC7CC7C6)C(=O)NC8(CC8C=C)C(=O)O

Isomeric SMILES

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OCCN4CCN(CC4)CC(F)(F)F)C(=C2)O[C@@H]5C[C@H](N(C5)C(=O)[C@H](C(C)(C)C)NC(=O)OC6C[C@H]7C[C@H]7C6)C(=O)N[C@@]8(C[C@H]8C=C)C(=O)O

InChI

InChI=1S/C47H60ClF3N8O8S/c1-7-28-21-46(28,42(62)63)56-40(60)34-19-30(22-59(34)41(61)39(45(4,5)6)55-44(64)67-29-17-26-16-27(26)18-29)66-36-20-32(33-23-68-43(54-33)52-25(2)3)53-38-31(36)8-9-35(37(38)48)65-15-14-57-10-12-58(13-11-57)24-47(49,50)51/h7-9,20,23,25-30,34,39H,1,10-19,21-22,24H2,2-6H3,(H,52,54)(H,55,64)(H,56,60)(H,62,63)/t26-,27+,28-,29?,30-,34+,39-,46-/m1/s1