2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoranyl-phenyl]carbonylamino]-6-[(3-nitrophenyl)sulfonylamino]-6-oxidanylidene-hexanoic 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]-6-[(3-nitrophenyl)sulfonylamino]-6-oxidanylidene-hexanoic acid Openeye Name: 2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxo-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]-6-[(3-nitrophenyl)sulfonylamino]-6-oxo-hexanoic acid CAS Name: 2-[[[4-[[3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2,7-dimethyl-4-oxo-6-quinazolinyl]methyl-prop-2-ynylamino]-2-fluorophenyl]-oxomethyl]amino]-6-[(3-nitrophenyl)sulfonylamino]-6-oxohexanoic acid IUPAC Name: 2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(3-nitrophenyl)sulfonylamino]-6-oxohexanoic acid Traditional Name: 2-[[2-fluoro-4-[[4-keto-2,7-dimethyl-3-(pivaloyloxymethyl)quinazolin-6-yl]methyl-propargyl-amino]benzoyl]amino]-6-keto-6-[(3-nitrophenyl)sulfonylamino]hexanoic acid Formula: C39H41FN6O11S MolecularWeight: 820.839843

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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(CCCC(=O)NS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-])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(CCCC(=O)NS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-])C(=O)O)F

InChI

InChI=1S/C39H41FN6O11S/c1-7-16-44(21-25-18-30-33(17-23(25)2)41-24(3)45(36(30)49)22-57-38(52)39(4,5)6)26-14-15-29(31(40)20-26)35(48)42-32(37(50)51)12-9-13-34(47)43-58(55,56)28-11-8-10-27(19-28)46(53)54/h1,8,10-11,14-15,17-20,32H,9,12-13,16,21-22H2,2-6H3,(H,42,48)(H,43,47)(H,50,51)