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

Systemtic Name: 2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-6-(2H-1,2,3,4-tetrazol-5-ylsulfinyl)hexanoic acid Openeye Name: 2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]-6-(2H-tetrazol-5-ylsulfinyl)hexanoic acid CAS Name: 2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]-6-(2H-tetrazol-5-ylsulfinyl)hexanoic acid IUPAC Name: 2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-6-(2H-tetrazol-5-ylsulfinyl)hexanoic acid Traditional Name: 2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-6-(2H-tetrazol-5-ylsulfinyl)hexanoic acid Formula: C28H29FN8O5S MolecularWeight: 608.643863

Click to see the large picture

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(CCCCS(=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)NC(CCCCS(=O)C4=NNN=N4)C(=O)O

InChI

InChI=1S/C28H29FN8O5S/c1-4-11-37(15-18-14-20-23(13-16(18)2)30-17(3)31-26(20)39)24-19(8-7-9-21(24)29)25(38)32-22(27(40)41)10-5-6-12-43(42)28-33-35-36-34-28/h1,7-9,13-14,22H,5-6,10-12,15H2,2-3H3,(H,32,38)(H,40,41)(H,30,31,39)(H,33,34,35,36)