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

Systemtic Name: (1R,2S)-1-[[(2S,4R)-4-[8-bromanyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-propoxy-quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-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-propoxy-4-quinolyl]oxy]-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid CAS Name: (1R,2S)-1-[[[(2S,4R)-4-[[8-bromo-2-[2-(propan-2-ylamino)-4-thiazolyl]-7-propoxy-4-quinolinyl]oxy]-1-[(2S)-2-[[cyclopentyloxy(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-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-propoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-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-propoxy-4-quinolyl]oxy]-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]prolyl]amino]-2-vinyl-cyclopropanecarboxylic acid Formula: C41H53BrN6O8S MolecularWeight: 869.86392

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)NC(C)C)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O)Br

Isomeric SMILES

CCCOC1=C(C2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)NC(C)C)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O)Br

InChI

InChI=1S/C41H53BrN6O8S/c1-8-16-54-30-15-14-26-31(18-27(44-33(26)32(30)42)28-21-57-38(45-28)43-22(3)4)55-25-17-29(35(49)47-41(37(51)52)19-23(41)9-2)48(20-25)36(50)34(40(5,6)7)46-39(53)56-24-12-10-11-13-24/h9,14-15,18,21-25,29,34H,2,8,10-13,16-17,19-20H2,1,3-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t23-,25-,29+,34-,41-/m1/s1