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

Systemtic Name: methyl 2-[(4-methylphenyl)sulfonyl-piperazin-2-ylcarbonyl-amino]-3-[4-(piperidin-4-ylcarbonylamino)phenyl]propanoate Openeye Name: methyl 2-[piperazine-2-carbonyl(p-tolylsulfonyl)amino]-3-[4-(piperidine-4-carbonylamino)phenyl]propanoate CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-piperazinyl)methyl]amino]-3-[4-[[oxo(4-piperidinyl)methyl]amino]phenyl]propanoic acid methyl ester IUPAC Name: methyl 2-[(4-methylphenyl)sulfonyl-(piperazine-2-carbonyl)amino]-3-[4-(piperidine-4-carbonylamino)phenyl]propanoate Traditional Name: 3-[4-(isonipecotoylamino)phenyl]-2-[piperazine-2-carbonyl(tosyl)amino]propionic acid methyl ester Formula: C28H37N5O6S MolecularWeight: 571.68828

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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)OC)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)OC)C(=O)C4CNCCN4

InChI

InChI=1S/C28H37N5O6S/c1-19-3-9-23(10-4-19)40(37,38)33(27(35)24-18-30-15-16-31-24)25(28(36)39-2)17-20-5-7-22(8-6-20)32-26(34)21-11-13-29-14-12-21/h3-10,21,24-25,29-31H,11-18H2,1-2H3,(H,32,34)