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

Systemtic Name: 2-[(4-bromophenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(piperidin-4-ylcarbonylamino)phenyl]propanoic acid Openeye Name: 2-[(4-bromophenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(piperidine-4-carbonylamino)phenyl]propanoic acid CAS Name: 2-[(4-bromophenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[oxo(4-piperidinyl)methyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-bromophenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(piperidine-4-carbonylamino)phenyl]propanoic acid Traditional Name: 2-[brosyl(prolyl)amino]-3-[4-(isonipecotoylamino)phenyl]propionic acid Formula: C26H31BrN4O6S MolecularWeight: 607.51654

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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)C4=CC=C(C=C4)Br

Isomeric SMILES

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

InChI

InChI=1S/C26H31BrN4O6S/c27-19-5-9-21(10-6-19)38(36,37)31(25(33)22-2-1-13-29-22)23(26(34)35)16-17-3-7-20(8-4-17)30-24(32)18-11-14-28-15-12-18/h3-10,18,22-23,28-29H,1-2,11-16H2,(H,30,32)(H,34,35)