(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethyl-butanoyl]-4-[8-chloranyl-7-(cyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]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-7-(cyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]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-7-(cyanomethoxy)-2-[2-(isopropylamino)thiazol-4-yl]-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-7-(cyanomethoxy)-2-[2-(propan-2-ylamino)-4-thiazolyl]-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-7-(cyanomethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]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-7-(cyanomethoxy)-2-[2-(isopropylamino)thiazol-4-yl]-4-quinolyl]oxy]prolyl]amino]-2-vinyl-cyclopropanecarboxylic acid Formula: C41H48ClN7O8S MolecularWeight: 834.37992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OCC#N)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CC6CC6C5)C(=O)NC7(CC7C=C)C(=O)O

Isomeric SMILES

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OCC#N)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5C[C@H]6C[C@H]6C5)C(=O)N[C@@]7(C[C@H]7C=C)C(=O)O

InChI

InChI=1S/C41H48ClN7O8S/c1-7-23-17-41(23,37(52)53)48-35(50)29-15-25(18-49(29)36(51)34(40(4,5)6)47-39(54)57-24-13-21-12-22(21)14-24)56-31-16-27(28-19-58-38(46-28)44-20(2)3)45-33-26(31)8-9-30(32(33)42)55-11-10-43/h7-9,16,19-25,29,34H,1,11-15,17-18H2,2-6H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t21-,22+,23-,24?,25-,29+,34-,41-/m1/s1