2-[[4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]-3-(3-nitrophenyl)propanoic acid

Systemtic Name: 2-[[4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]-3-(3-nitrophenyl)propanoic acid Openeye Name: 2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-3-(3-nitrophenyl)propanoic acid CAS Name: 2-[[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]-3-(3-nitrophenyl)propanoic acid IUPAC Name: 2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(3-nitrophenyl)propanoic acid Traditional Name: 2-[[4-[(4-keto-2-methyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-3-(3-nitrophenyl)propionic acid Formula: C29H25N5O6 MolecularWeight: 539.5387

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)NC(CC4=CC(=CC=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)NC(CC4=CC(=CC=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C29H25N5O6/c1-3-13-33(17-20-7-12-25-24(15-20)28(36)31-18(2)30-25)22-10-8-21(9-11-22)27(35)32-26(29(37)38)16-19-5-4-6-23(14-19)34(39)40/h1,4-12,14-15,26H,13,16-17H2,2H3,(H,32,35)(H,37,38)(H,30,31,36)