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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(NC1)C(=O)N(C(CC2=CC=C(C=C2)NC(=O)C3CCNCC3)C(=O)O)S(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1CC(NC1)C(=O)N(C(CC2=CC=C(C=C2)NC(=O)C3CCNCC3)C(=O)O)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C27H34N4O6S/c32-25(21-12-15-28-16-13-21)30-22-10-8-19(9-11-22)17-24(27(34)35)31(26(33)23-7-4-14-29-23)38(36,37)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,21,23-24,28-29H,4,7,12-18H2,(H,30,32)(H,34,35)