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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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