(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-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-ethyl-cyclopropane-1-carboxylic acid

Systemtic Name: (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-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-ethyl-cyclopropane-1-carboxylic acid Openeye Name: (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-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-ethyl-cyclopropanecarboxylic acid CAS Name: (1R,2R)-1-[[[(2S,4R)-1-[(2S)-2-[[[(1R,5S)-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-ethyl-1-cyclopropanecarboxylic acid IUPAC Name: (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-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-ethylcyclopropane-1-carboxylic acid Traditional Name: (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-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-ethyl-cyclopropanecarboxylic acid Formula: C47H62ClF3N8O8S MolecularWeight: 991.55719

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1CC1(C(=O)O)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCN(CC7)CC(F)(F)F)C8=CSC(=N8)NC(C)C

Isomeric SMILES

CC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]4C[C@H]4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCN(CC7)CC(F)(F)F)C8=CSC(=N8)NC(C)C

InChI

InChI=1S/C47H62ClF3N8O8S/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/h8-9,20,23,25-30,34,39H,7,10-19,21-22,24H2,1-6H3,(H,52,54)(H,55,64)(H,56,60)(H,62,63)/t26-,27+,28-,29?,30-,34+,39-,46-/m1/s1