(2S)-2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-5-(2H-1,2,3,4-tetrazol-5-ylsulfinyl)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-(2H-1,2,3,4-tetrazol-5-ylsulfinyl)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-(2H-tetrazol-5-ylsulfinyl)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-(2H-tetrazol-5-ylsulfinyl)pentanoic acid IUPAC Name: (2S)-2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid Traditional Name: (2S)-2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)valeric acid Formula: C27H27FN8O5S MolecularWeight: 594.617283

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

InChI

InChI=1S/C27H27FN8O5S/c1-4-10-36(14-17-13-19-22(12-15(17)2)29-16(3)30-25(19)38)23-18(7-5-8-20(23)28)24(37)31-21(26(39)40)9-6-11-42(41)27-32-34-35-33-27/h1,5,7-8,12-13,21H,6,9-11,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t21-,42?/m0/s1