2-[(4-cyano-2-ethyl-6-methyl-phenyl)carbonylamino]-3-[4-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid

Systemtic Name: 2-[(4-cyano-2-ethyl-6-methyl-phenyl)carbonylamino]-3-[4-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid Openeye Name: 2-[(4-cyano-2-ethyl-6-methyl-benzoyl)amino]-3-[4-[3-[(2-pyridylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid CAS Name: 2-[[(4-cyano-2-ethyl-6-methylphenyl)-oxomethyl]amino]-3-[4-[3-[(2-pyridinylamino)methyl]-1-pyrrolidinyl]phenyl]propanoic acid IUPAC Name: 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]phenyl]propanoic acid Traditional Name: 2-[(4-cyano-2-ethyl-6-methyl-benzoyl)amino]-3-[4-[3-[(2-pyridylamino)methyl]pyrrolidino]phenyl]propionic acid Formula: C30H33N5O3 MolecularWeight: 511.61472

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC(=C1C(=O)NC(CC2=CC=C(C=C2)N3CCC(C3)CNC4=CC=CC=N4)C(=O)O)C)C#N

Isomeric SMILES

CCC1=CC(=CC(=C1C(=O)NC(CC2=CC=C(C=C2)N3CCC(C3)CNC4=CC=CC=N4)C(=O)O)C)C#N

InChI

InChI=1S/C30H33N5O3/c1-3-24-15-23(17-31)14-20(2)28(24)29(36)34-26(30(37)38)16-21-7-9-25(10-8-21)35-13-11-22(19-35)18-33-27-6-4-5-12-32-27/h4-10,12,14-15,22,26H,3,11,13,16,18-19H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)