methyl 2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C22H28N6O3S MolecularWeight: 456.56112

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=CC=C1)CN(CC2=CN=CN2)CC3=CN=CN3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=CC(=CC=C1)CN(CC2=CN=CN2)CC3=CN=CN3

InChI

InChI=1S/C22H28N6O3S/c1-31-22(30)20(6-7-32-2)27-21(29)17-5-3-4-16(8-17)11-28(12-18-9-23-14-25-18)13-19-10-24-15-26-19/h3-5,8-10,14-15,20H,6-7,11-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,29)