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

Systemtic Name: 3-[2-[4-(4-cyanophenyl)-2-oxidanylidene-piperazin-1-yl]ethanoylamino]-2-(pyridin-3-ylsulfonylamino)propanoic acid Openeye Name: 3-[[2-[4-(4-cyanophenyl)-2-oxo-piperazin-1-yl]acetyl]amino]-2-(3-pyridylsulfonylamino)propanoic acid CAS Name: 3-[[2-[4-(4-cyanophenyl)-2-oxo-1-piperazinyl]-1-oxoethyl]amino]-2-(3-pyridinylsulfonylamino)propanoic acid IUPAC Name: 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid Traditional Name: 3-[[2-[4-(4-cyanophenyl)-2-keto-piperazino]acetyl]amino]-2-(3-pyridylsulfonylamino)propionic acid Formula: C21H22N6O6S MolecularWeight: 486.50098

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)CN1C2=CC=C(C=C2)C#N)CC(=O)NCC(C(=O)O)NS(=O)(=O)C3=CN=CC=C3

Isomeric SMILES

C1CN(C(=O)CN1C2=CC=C(C=C2)C#N)CC(=O)NCC(C(=O)O)NS(=O)(=O)C3=CN=CC=C3

InChI

InChI=1S/C21H22N6O6S/c22-10-15-3-5-16(6-4-15)26-8-9-27(20(29)14-26)13-19(28)24-12-18(21(30)31)25-34(32,33)17-2-1-7-23-11-17/h1-7,11,18,25H,8-9,12-14H2,(H,24,28)(H,30,31)