3-[[3-[3-azanyl-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]propanoic acid

Systemtic Name: 3-[[3-[3-azanyl-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl-pyridin-3-ylcarbonyl-amino]propanoic acid Openeye Name: 3-[[3-[3-amino-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid CAS Name: 3-[[3-[3-amino-4-(4-methyl-1-piperazinyl)phenyl]phenyl]methyl-[oxo(3-pyridinyl)methyl]amino]propanoic acid IUPAC Name: 3-[[3-[3-amino-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid Traditional Name: 3-[[3-[3-amino-4-(4-methylpiperazino)phenyl]benzyl]-nicotinoyl-amino]propionic acid Formula: C27H31N5O3 MolecularWeight: 473.56674

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC(=CC=C3)CN(CCC(=O)O)C(=O)C4=CN=CC=C4)N

Isomeric SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC(=CC=C3)CN(CCC(=O)O)C(=O)C4=CN=CC=C4)N

InChI

InChI=1S/C27H31N5O3/c1-30-12-14-31(15-13-30)25-8-7-22(17-24(25)28)21-5-2-4-20(16-21)19-32(11-9-26(33)34)27(35)23-6-3-10-29-18-23/h2-8,10,16-18H,9,11-15,19,28H2,1H3,(H,33,34)