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

Systemtic Name: methyl (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C29H34N6O3S MolecularWeight: 546.68366

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(CC3=CN=CN3)CC4=CN=CN4)C(=O)NC(CCSC)C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(CC3=CN=CN3)CC4=CN=CN4)C(=O)N[C@@H](CCSC)C(=O)OC

InChI

InChI=1S/C29H34N6O3S/c1-20-6-4-5-7-24(20)26-12-21(8-9-25(26)28(36)34-27(10-11-39-3)29(37)38-2)15-35(16-22-13-30-18-32-22)17-23-14-31-19-33-23/h4-9,12-14,18-19,27H,10-11,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,36)/t27-/m0/s1