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

Systemtic Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-4-(2H-1,2,3,4-tetrazol-5-ylsulfinyl)butanoic acid Openeye Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]-4-(2H-tetrazol-5-ylsulfinyl)butanoic acid CAS Name: (2S)-2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]-4-(2H-tetrazol-5-ylsulfinyl)butanoic acid IUPAC Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-4-(2H-tetrazol-5-ylsulfinyl)butanoic acid Traditional Name: (2S)-2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-4-(2H-tetrazol-5-ylsulfinyl)butyric acid Formula: C26H25FN8O5S MolecularWeight: 580.590703

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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)C4=NNN=N4)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](CCS(=O)C4=NNN=N4)C(=O)O

InChI

InChI=1S/C26H25FN8O5S/c1-4-9-35(13-16-12-18-21(11-14(16)2)28-15(3)29-24(18)37)22-17(6-5-7-19(22)27)23(36)30-20(25(38)39)8-10-41(40)26-31-33-34-32-26/h1,5-7,11-12,20H,8-10,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t20-,41?/m0/s1