3-[[1-[3-(3-methylbutylcarbamothioylamino)phenyl]-5-oxidanylidene-pyrrolidin-3-yl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[1-[3-(3-methylbutylcarbamothioylamino)phenyl]-5-oxidanylidene-pyrrolidin-3-yl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[1-[3-(isopentylcarbamothioylamino)phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[1-[3-[[(3-methylbutylamino)-sulfanylidenemethyl]amino]phenyl]-5-oxo-3-pyrrolidinyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[1-[3-(3-methylbutylcarbamothioylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[1-[3-(isoamylthiocarbamoylamino)phenyl]-5-keto-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propionic acid Formula: C25H31N5O4S MolecularWeight: 497.60974

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=S)NC1=CC=CC(=C1)N2CC(CC2=O)C(=O)NC(CC(=O)O)C3=CN=CC=C3

Isomeric SMILES

CC(C)CCNC(=S)NC1=CC=CC(=C1)N2CC(CC2=O)C(=O)NC(CC(=O)O)C3=CN=CC=C3

InChI

InChI=1S/C25H31N5O4S/c1-16(2)8-10-27-25(35)28-19-6-3-7-20(12-19)30-15-18(11-22(30)31)24(34)29-21(13-23(32)33)17-5-4-9-26-14-17/h3-7,9,12,14,16,18,21H,8,10-11,13,15H2,1-2H3,(H,29,34)(H,32,33)(H2,27,28,35)