2-[[4-(1H-imidazol-5-ylmethylamino)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid dihydrochloride

Systemtic Name: 2-[[4-(1H-imidazol-5-ylmethylamino)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid dihydrochloride Openeye Name: 2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanyl-butanoic acid dihydrochloride CAS Name: 2-[[[4-(1H-imidazol-5-ylmethylamino)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid dihydrochloride IUPAC Name: 2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid dihydrochloride Traditional Name: 2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-(methylthio)butyric acid dihydrochloride Formula: C16H22Cl2N4O3S MolecularWeight: 421.34188

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=CN2.Cl.Cl

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=CN2.Cl.Cl

InChI

InChI=1S/C16H20N4O3S.2ClH/c1-24-7-6-14(16(22)23)20-15(21)11-2-4-12(5-3-11)18-9-13-8-17-10-19-13;;/h2-5,8,10,14,18H,6-7,9H2,1H3,(H,17,19)(H,20,21)(H,22,23);2*1H