methyl 4-methylsulfanyl-2-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)amino]propylcarbamoylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)amino]propylcarbamoylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylcarbamoylamino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylcarbamoylamino]butanoate Traditional Name: 2-[3-[(4-keto-3H-phthalazin-1-yl)amino]propylcarbamoylamino]-4-(methylthio)butyric acid methyl ester Formula: C18H25N5O4S MolecularWeight: 407.4872

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)NCCCNC1=NNC(=O)C2=CC=CC=C21

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)NCCCNC1=NNC(=O)C2=CC=CC=C21

InChI

InChI=1S/C18H25N5O4S/c1-27-17(25)14(8-11-28-2)21-18(26)20-10-5-9-19-15-12-6-3-4-7-13(12)16(24)23-22-15/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,19,22)(H,23,24)(H2,20,21,26)