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

Systemtic Name: 3-[2-[4-(4-cyanophenyl)-2-oxidanylidene-piperazin-1-yl]ethanoylamino]-2-(thiophen-2-ylsulfonylamino)propanoic acid Openeye Name: 3-[[2-[4-(4-cyanophenyl)-2-oxo-piperazin-1-yl]acetyl]amino]-2-(2-thienylsulfonylamino)propanoic acid CAS Name: 3-[[2-[4-(4-cyanophenyl)-2-oxo-1-piperazinyl]-1-oxoethyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid IUPAC Name: 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid Traditional Name: 3-[[2-[4-(4-cyanophenyl)-2-keto-piperazino]acetyl]amino]-2-(2-thienylsulfonylamino)propionic acid Formula: C20H21N5O6S2 MolecularWeight: 491.54064

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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=CC=CS3

Isomeric SMILES

C1CN(C(=O)CN1C2=CC=C(C=C2)C#N)CC(=O)NCC(C(=O)O)NS(=O)(=O)C3=CC=CS3

InChI

InChI=1S/C20H21N5O6S2/c21-10-14-3-5-15(6-4-14)24-7-8-25(18(27)13-24)12-17(26)22-11-16(20(28)29)23-33(30,31)19-2-1-9-32-19/h1-6,9,16,23H,7-8,11-13H2,(H,22,26)(H,28,29)