(2S)-2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-5-oxidanylidene-5-(trifluoromethylsulfonylamino)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-oxidanylidene-5-(trifluoromethylsulfonylamino)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-(trifluoromethylsulfonylamino)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-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid IUPAC Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic 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-(triflylamino)valeric acid Formula: C27H25F4N5O7S MolecularWeight: 639.575313

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)NC(CCC(=O)NS(=O)(=O)C(F)(F)F)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)N[C@@H](CCC(=O)NS(=O)(=O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C27H25F4N5O7S/c1-4-10-36(13-16-12-18-21(11-14(16)2)32-15(3)33-25(18)39)23-17(6-5-7-19(23)28)24(38)34-20(26(40)41)8-9-22(37)35-44(42,43)27(29,30)31/h1,5-7,11-12,20H,8-10,13H2,2-3H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)/t20-/m0/s1