(1R,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methyl-quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopentyl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid

Systemtic Name: (1R,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methyl-quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopentyl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid Openeye Name: (1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamidothiazol-4-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopentoxy)carbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid CAS Name: (1R,2S)-1-[[[(2S,4R)-4-[[2-(2-acetamido-4-thiazolyl)-7-methoxy-8-methyl-4-quinolinyl]oxy]-1-[(2S)-3,3-dimethyl-2-[[(1-methylcyclopentyl)oxy-oxomethyl]amino]-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-ethenyl-1-cyclopropanecarboxylic acid IUPAC Name: (1R,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopentyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid Traditional Name: (1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamidothiazol-4-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopentoxy)carbonylamino]butanoyl]prolyl]amino]-2-vinyl-cyclopropanecarboxylic acid Formula: C40H50N6O9S MolecularWeight: 790.9248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1N=C(C=C2OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC4(CCCC4)C)C(=O)NC5(CC5C=C)C(=O)O)C6=CSC(=N6)NC(=O)C)OC

Isomeric SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC4(CCCC4)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O)C6=CSC(=N6)NC(=O)C)OC

InChI

InChI=1S/C40H50N6O9S/c1-9-23-18-40(23,35(50)51)45-33(48)28-16-24(19-46(28)34(49)32(38(4,5)6)44-37(52)55-39(7)14-10-11-15-39)54-30-17-26(27-20-56-36(43-27)41-22(3)47)42-31-21(2)29(53-8)13-12-25(30)31/h9,12-13,17,20,23-24,28,32H,1,10-11,14-16,18-19H2,2-8H3,(H,44,52)(H,45,48)(H,50,51)(H,41,43,47)/t23-,24-,28+,32-,40-/m1/s1