(1R,2S)-1-[[(2S,4R)-4-[8-bromanyl-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(2-fluoranylethoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid

Systemtic Name: (1R,2S)-1-[[(2S,4R)-4-[8-bromanyl-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(2-fluoranylethoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid Openeye Name: (1R,2S)-1-[[(2S,4R)-4-[[8-bromo-2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid CAS Name: (1R,2S)-1-[[[(2S,4R)-4-[[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-4-thiazolyl]-4-quinolinyl]oxy]-1-[(2S)-2-[[2-fluoroethoxy(oxo)methyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-ethenyl-1-cyclopropanecarboxylic acid IUPAC Name: (1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid Traditional Name: (1R,2S)-1-[[(2S,4R)-4-[[8-bromo-2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3,3-dimethyl-butanoyl]prolyl]amino]-2-vinyl-cyclopropanecarboxylic acid Formula: C36H44BrFN6O8S MolecularWeight: 819.737363

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OCCF)C(=O)NC5(CC5C=C)C(=O)O

Isomeric SMILES

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OCCF)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O

InChI

InChI=1S/C36H44BrFN6O8S/c1-8-19-15-36(19,32(47)48)43-30(45)24-13-20(16-44(24)31(46)29(35(4,5)6)42-34(49)51-12-11-38)52-26-14-22(23-17-53-33(41-23)39-18(2)3)40-28-21(26)9-10-25(50-7)27(28)37/h8-10,14,17-20,24,29H,1,11-13,15-16H2,2-7H3,(H,39,41)(H,42,49)(H,43,45)(H,47,48)/t19-,20-,24+,29-,36-/m1/s1