(2S)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoranyl-phenyl]carbonylamino]-3,3-dimethyl-butanoic acid

Systemtic Name: (2S)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoranyl-phenyl]carbonylamino]-3,3-dimethyl-butanoic acid Openeye Name: (2S)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxo-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]-3,3-dimethyl-butanoic acid CAS Name: (2S)-2-[[[4-[[3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2,7-dimethyl-4-oxo-6-quinazolinyl]methyl-prop-2-ynylamino]-2-fluorophenyl]-oxomethyl]amino]-3,3-dimethylbutanoic acid IUPAC Name: (2S)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3,3-dimethylbutanoic acid Traditional Name: (2S)-2-[[2-fluoro-4-[[4-keto-2,7-dimethyl-3-(pivaloyloxymethyl)quinazolin-6-yl]methyl-propargyl-amino]benzoyl]amino]-3,3-dimethyl-butyric acid Formula: C33H39FN4O6 MolecularWeight: 606.684363

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)N=C(N(C2=O)COC(=O)C(C)(C)C)C)CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(C(=O)O)C(C)(C)C)F

Isomeric SMILES

CC1=C(C=C2C(=C1)N=C(N(C2=O)COC(=O)C(C)(C)C)C)CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@H](C(=O)O)C(C)(C)C)F

InChI

InChI=1S/C33H39FN4O6/c1-10-13-37(22-11-12-23(25(34)16-22)28(39)36-27(30(41)42)32(4,5)6)17-21-15-24-26(14-19(21)2)35-20(3)38(29(24)40)18-44-31(43)33(7,8)9/h1,11-12,14-16,27H,13,17-18H2,2-9H3,(H,36,39)(H,41,42)/t27-/m1/s1