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

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[3-(piperidin-4-ylcarbonylamino)phenyl]propanoic acid Openeye Name: 3-[3-(piperidine-4-carbonylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[3-[[oxo(4-piperidinyl)methyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid Traditional Name: 3-[3-(isonipecotoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C27H34N4O6S MolecularWeight: 542.64706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC(=CC=C2)NC(=O)C3CCNCC3)C(=O)O)C(=O)C4CCCN4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC(=CC=C2)NC(=O)C3CCNCC3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C27H34N4O6S/c1-18-7-9-22(10-8-18)38(36,37)31(26(33)23-6-3-13-29-23)24(27(34)35)17-19-4-2-5-21(16-19)30-25(32)20-11-14-28-15-12-20/h2,4-5,7-10,16,20,23-24,28-29H,3,6,11-15,17H2,1H3,(H,30,32)(H,34,35)