(2S)-2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-5-[(4-methylphenyl)sulfonylamino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-5-[(4-methylphenyl)sulfonylamino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]-5-oxo-5-(p-tolylsulfonylamino)pentanoic acid CAS Name: (2S)-2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]-5-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid IUPAC Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid Traditional Name: (2S)-2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-5-keto-5-(tosylamino)valeric acid Formula: C33H32FN5O7S MolecularWeight: 661.699883

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)CCC(C(=O)O)NC(=O)C2=C(C(=CC=C2)F)N(CC#C)CC3=C(C=C4C(=C3)C(=O)N=C(N4)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)F)N(CC#C)CC3=C(C=C4C(=C3)C(=O)N=C(N4)C)C

InChI

InChI=1S/C33H32FN5O7S/c1-5-15-39(18-22-17-25-28(16-20(22)3)35-21(4)36-32(25)42)30-24(7-6-8-26(30)34)31(41)37-27(33(43)44)13-14-29(40)38-47(45,46)23-11-9-19(2)10-12-23/h1,6-12,16-17,27H,13-15,18H2,2-4H3,(H,37,41)(H,38,40)(H,43,44)(H,35,36,42)/t27-/m0/s1