methyl 2,2-dimethyl-3-(5-nitro-2-pyridin-2-ylsulfanyl-phenyl)-3-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)amino]propylamino]propanoate

Systemtic Name: methyl 2,2-dimethyl-3-(5-nitro-2-pyridin-2-ylsulfanyl-phenyl)-3-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)amino]propylamino]propanoate Openeye Name: methyl 2,2-dimethyl-3-[5-nitro-2-(2-pyridylsulfanyl)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propanoate CAS Name: 2,2-dimethyl-3-[5-nitro-2-(2-pyridinylthio)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propanoic acid methyl ester IUPAC Name: methyl 2,2-dimethyl-3-(5-nitro-2-pyridin-2-ylsulfanylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propanoate Traditional Name: 3-[3-[(4-keto-3H-phthalazin-1-yl)amino]propylamino]-2,2-dimethyl-3-[5-nitro-2-(2-pyridylthio)phenyl]propionic acid methyl ester Formula: C28H30N6O5S MolecularWeight: 562.64

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=N2)NCCCNC3=NNC(=O)C4=CC=CC=C43)C(=O)OC

Isomeric SMILES

CC(C)(C(C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=N2)NCCCNC3=NNC(=O)C4=CC=CC=C43)C(=O)OC

InChI

InChI=1S/C28H30N6O5S/c1-28(2,27(36)39-3)24(21-17-18(34(37)38)12-13-22(21)40-23-11-6-7-14-29-23)30-15-8-16-31-25-19-9-4-5-10-20(19)26(35)33-32-25/h4-7,9-14,17,24,30H,8,15-16H2,1-3H3,(H,31,32)(H,33,35)