3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenyl]propanoic acid

Systemtic Name: 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenyl]propanoic acid Openeye Name: 3-[3-[[[4-(3-pyridyl)phenyl]methyl-(3-pyridylsulfonyl)amino]methyl]phenyl]propanoic acid CAS Name: 3-[3-[[[4-(3-pyridinyl)phenyl]methyl-(3-pyridinylsulfonyl)amino]methyl]phenyl]propanoic acid IUPAC Name: 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenyl]propanoic acid Traditional Name: 3-[3-[[[4-(3-pyridyl)benzyl]-(3-pyridylsulfonyl)amino]methyl]phenyl]propionic acid Formula: C27H25N3O4S MolecularWeight: 487.5701

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CN(CC2=CC=C(C=C2)C3=CN=CC=C3)S(=O)(=O)C4=CN=CC=C4)CCC(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CN(CC2=CC=C(C=C2)C3=CN=CC=C3)S(=O)(=O)C4=CN=CC=C4)CCC(=O)O

InChI

InChI=1S/C27H25N3O4S/c31-27(32)13-10-21-4-1-5-23(16-21)20-30(35(33,34)26-7-3-15-29-18-26)19-22-8-11-24(12-9-22)25-6-2-14-28-17-25/h1-9,11-12,14-18H,10,13,19-20H2,(H,31,32)