2-azanyl-4-methylsulfanyl-2-[2-phenyl-4-(piperazin-2-ylmethylamino)phenyl]carbonyl-butanoic acid

Systemtic Name: 2-azanyl-4-methylsulfanyl-2-[2-phenyl-4-(piperazin-2-ylmethylamino)phenyl]carbonyl-butanoic acid Openeye Name: 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]butanoic acid CAS Name: 2-amino-4-(methylthio)-2-[oxo-[2-phenyl-4-(2-piperazinylmethylamino)phenyl]methyl]butanoic acid IUPAC Name: 2-amino-4-methylsulfanyl-2-[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]butanoic acid Traditional Name: 2-amino-4-(methylthio)-2-[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]butyric acid Formula: C23H30N4O3S MolecularWeight: 442.5743

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)C1=C(C=C(C=C1)NCC2CNCCN2)C3=CC=CC=C3)(C(=O)O)N

Isomeric SMILES

CSCCC(C(=O)C1=C(C=C(C=C1)NCC2CNCCN2)C3=CC=CC=C3)(C(=O)O)N

InChI

InChI=1S/C23H30N4O3S/c1-31-12-9-23(24,22(29)30)21(28)19-8-7-17(27-15-18-14-25-10-11-26-18)13-20(19)16-5-3-2-4-6-16/h2-8,13,18,25-27H,9-12,14-15,24H2,1H3,(H,29,30)