2-[(4-methylphenyl)sulfonyl-piperazin-2-ylcarbonyl-amino]-3-[4-(piperidin-4-ylcarbonylamino)phenyl]propanoic acid

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-piperazin-2-ylcarbonyl-amino]-3-[4-(piperidin-4-ylcarbonylamino)phenyl]propanoic acid Openeye Name: 2-[piperazine-2-carbonyl(p-tolylsulfonyl)amino]-3-[4-(piperidine-4-carbonylamino)phenyl]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-piperazinyl)methyl]amino]-3-[4-[[oxo(4-piperidinyl)methyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(piperazine-2-carbonyl)amino]-3-[4-(piperidine-4-carbonylamino)phenyl]propanoic acid Traditional Name: 3-[4-(isonipecotoylamino)phenyl]-2-[piperazine-2-carbonyl(tosyl)amino]propionic acid Formula: C27H35N5O6S MolecularWeight: 557.6617

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=O)C3CCNCC3)C(=O)O)C(=O)C4CNCCN4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=O)C3CCNCC3)C(=O)O)C(=O)C4CNCCN4

InChI

InChI=1S/C27H35N5O6S/c1-18-2-8-22(9-3-18)39(37,38)32(26(34)23-17-29-14-15-30-23)24(27(35)36)16-19-4-6-21(7-5-19)31-25(33)20-10-12-28-13-11-20/h2-9,20,23-24,28-30H,10-17H2,1H3,(H,31,33)(H,35,36)