2-[(1-isoquinolin-4-ylpiperidin-4-yl)carbonylamino]-3-[1-(phenylmethyl)imidazol-4-yl]propanoic acid

Systemtic Name: 2-[(1-isoquinolin-4-ylpiperidin-4-yl)carbonylamino]-3-[1-(phenylmethyl)imidazol-4-yl]propanoic acid Openeye Name: 3-(1-benzylimidazol-4-yl)-2-[[1-(4-isoquinolyl)piperidine-4-carbonyl]amino]propanoic acid CAS Name: 2-[[[1-(4-isoquinolinyl)-4-piperidinyl]-oxomethyl]amino]-3-[1-(phenylmethyl)-4-imidazolyl]propanoic acid IUPAC Name: 3-(1-benzylimidazol-4-yl)-2-[(1-isoquinolin-4-ylpiperidine-4-carbonyl)amino]propanoic acid Traditional Name: 3-(1-benzylimidazol-4-yl)-2-[[1-(4-isoquinolyl)isonipecotoyl]amino]propionic acid Formula: C28H29N5O3 MolecularWeight: 483.56156

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)NC(CC2=CN(C=N2)CC3=CC=CC=C3)C(=O)O)C4=CN=CC5=CC=CC=C54

Isomeric SMILES

C1CN(CCC1C(=O)NC(CC2=CN(C=N2)CC3=CC=CC=C3)C(=O)O)C4=CN=CC5=CC=CC=C54

InChI

InChI=1S/C28H29N5O3/c34-27(21-10-12-33(13-11-21)26-16-29-15-22-8-4-5-9-24(22)26)31-25(28(35)36)14-23-18-32(19-30-23)17-20-6-2-1-3-7-20/h1-9,15-16,18-19,21,25H,10-14,17H2,(H,31,34)(H,35,36)