3-[2-[4-(4-cyanophenyl)-2-oxidanylidene-piperazin-1-yl]ethanoylamino]-2-(2-methylpropoxycarbonylamino)propanoic acid

Systemtic Name: 3-[2-[4-(4-cyanophenyl)-2-oxidanylidene-piperazin-1-yl]ethanoylamino]-2-(2-methylpropoxycarbonylamino)propanoic acid Openeye Name: 3-[[2-[4-(4-cyanophenyl)-2-oxo-piperazin-1-yl]acetyl]amino]-2-(isobutoxycarbonylamino)propanoic acid CAS Name: 3-[[2-[4-(4-cyanophenyl)-2-oxo-1-piperazinyl]-1-oxoethyl]amino]-2-[[2-methylpropoxy(oxo)methyl]amino]propanoic acid IUPAC Name: 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoic acid Traditional Name: 3-[[2-[4-(4-cyanophenyl)-2-keto-piperazino]acetyl]amino]-2-(isobutoxycarbonylamino)propionic acid Formula: C21H27N5O6 MolecularWeight: 445.46898

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)NC(CNC(=O)CN1CCN(CC1=O)C2=CC=C(C=C2)C#N)C(=O)O

Isomeric SMILES

CC(C)COC(=O)NC(CNC(=O)CN1CCN(CC1=O)C2=CC=C(C=C2)C#N)C(=O)O

InChI

InChI=1S/C21H27N5O6/c1-14(2)13-32-21(31)24-17(20(29)30)10-23-18(27)11-26-8-7-25(12-19(26)28)16-5-3-15(9-22)4-6-16/h3-6,14,17H,7-8,10-13H2,1-2H3,(H,23,27)(H,24,31)(H,29,30)