3-[2-[isoquinolin-3-ylcarbonyl(2-methylpropyl)amino]ethanoylamino]-3-(4-methylphenyl)propanoic acid

Systemtic Name: 3-[2-[isoquinolin-3-ylcarbonyl(2-methylpropyl)amino]ethanoylamino]-3-(4-methylphenyl)propanoic acid Openeye Name: 3-[[2-[isobutyl(isoquinoline-3-carbonyl)amino]acetyl]amino]-3-(p-tolyl)propanoic acid CAS Name: 3-[[2-[[3-isoquinolinyl(oxo)methyl]-(2-methylpropyl)amino]-1-oxoethyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: 3-[[2-[isoquinoline-3-carbonyl(2-methylpropyl)amino]acetyl]amino]-3-(4-methylphenyl)propanoic acid Traditional Name: 3-[[2-[isobutyl(isoquinoline-3-carbonyl)amino]acetyl]amino]-3-(p-tolyl)propionic acid Formula: C26H29N3O4 MolecularWeight: 447.52616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)CN(CC(C)C)C(=O)C2=CC3=CC=CC=C3C=N2

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)CN(CC(C)C)C(=O)C2=CC3=CC=CC=C3C=N2

InChI

InChI=1S/C26H29N3O4/c1-17(2)15-29(26(33)23-12-20-6-4-5-7-21(20)14-27-23)16-24(30)28-22(13-25(31)32)19-10-8-18(3)9-11-19/h4-12,14,17,22H,13,15-16H2,1-3H3,(H,28,30)(H,31,32)