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

Systemtic Name: 2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoranyl-phenyl]carbonylamino]-4-(ethanoylsulfamoyl)butanoic acid Openeye Name: 4-(acetylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxo-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]butanoic acid CAS Name: 4-(acetylsulfamoyl)-2-[[[4-[[3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2,7-dimethyl-4-oxo-6-quinazolinyl]methyl-prop-2-ynylamino]-2-fluorophenyl]-oxomethyl]amino]butanoic acid IUPAC Name: 4-(acetylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid Traditional Name: 4-(acetylsulfamoyl)-2-[[2-fluoro-4-[[4-keto-2,7-dimethyl-3-(pivaloyloxymethyl)quinazolin-6-yl]methyl-propargyl-amino]benzoyl]amino]butyric acid Formula: C33H38FN5O9S MolecularWeight: 699.746323

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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(CCS(=O)(=O)NC(=O)C)C(=O)O)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)NC(CCS(=O)(=O)NC(=O)C)C(=O)O)F

InChI

InChI=1S/C33H38FN5O9S/c1-8-12-38(17-22-15-25-28(14-19(22)2)35-20(3)39(30(25)42)18-48-32(45)33(5,6)7)23-9-10-24(26(34)16-23)29(41)36-27(31(43)44)11-13-49(46,47)37-21(4)40/h1,9-10,14-16,27H,11-13,17-18H2,2-7H3,(H,36,41)(H,37,40)(H,43,44)