2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-4-(phenylcarbonylsulfamoyl)butanoic acid

Systemtic Name: 2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-4-(phenylcarbonylsulfamoyl)butanoic acid Openeye Name: 4-(benzoylsulfamoyl)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]butanoic acid CAS Name: 4-(benzoylsulfamoyl)-2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]butanoic acid IUPAC Name: 4-(benzoylsulfamoyl)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]butanoic acid Traditional Name: 4-(benzoylsulfamoyl)-2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]butyric acid Formula: C32H30FN5O7S MolecularWeight: 647.673303

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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(CCS(=O)(=O)NC(=O)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)NC(CCS(=O)(=O)NC(=O)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C32H30FN5O7S/c1-4-14-38(18-22-17-24-27(16-19(22)2)34-20(3)35-31(24)41)28-23(11-8-12-25(28)33)30(40)36-26(32(42)43)13-15-46(44,45)37-29(39)21-9-6-5-7-10-21/h1,5-12,16-17,26H,13-15,18H2,2-3H3,(H,36,40)(H,37,39)(H,42,43)(H,34,35,41)