3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]-2-(phenylsulfonylamino)propanoic acid

Systemtic Name: 3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]-2-(phenylsulfonylamino)propanoic acid Openeye Name: 2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid CAS Name: 2-(benzenesulfonamido)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]propanoic acid IUPAC Name: 2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid Traditional Name: 2-(benzenesulfonamido)-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propionic acid Formula: C24H29N5O6S MolecularWeight: 515.58196

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)C2=C1C=CC(=C2)N3CCNCC3)CC(=O)NCC(C(=O)O)NS(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(C(=O)C2=C1C=CC(=C2)N3CCNCC3)CC(=O)NCC(C(=O)O)NS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H29N5O6S/c30-22(26-15-21(24(32)33)27-36(34,35)19-4-2-1-3-5-19)16-29-11-8-17-6-7-18(14-20(17)23(29)31)28-12-9-25-10-13-28/h1-7,14,21,25,27H,8-13,15-16H2,(H,26,30)(H,32,33)