4-[4-[2-oxidanylidene-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-3-(pentanoylamino)benzoic acid

Systemtic Name: 4-[4-[2-oxidanylidene-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-3-(pentanoylamino)benzoic acid Openeye Name: 4-[4-[2-(isopropylamino)-2-oxo-ethyl]piperazin-1-yl]-3-(pentanoylamino)benzoic acid CAS Name: 3-(1-oxopentylamino)-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1-piperazinyl]benzoic acid IUPAC Name: 4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-3-(pentanoylamino)benzoic acid Traditional Name: 4-[4-[2-(isopropylamino)-2-keto-ethyl]piperazino]-3-(valerylamino)benzoic acid Formula: C21H32N4O4 MolecularWeight: 404.50318

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=C(C=CC(=C1)C(=O)O)N2CCN(CC2)CC(=O)NC(C)C

Isomeric SMILES

CCCCC(=O)NC1=C(C=CC(=C1)C(=O)O)N2CCN(CC2)CC(=O)NC(C)C

InChI

InChI=1S/C21H32N4O4/c1-4-5-6-19(26)23-17-13-16(21(28)29)7-8-18(17)25-11-9-24(10-12-25)14-20(27)22-15(2)3/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)