methyl 4-methylsulfanyl-2-[[3-[(4-sulfanylpyrrolidin-2-yl)methylamino]naphthalen-1-yl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[3-[(4-sulfanylpyrrolidin-2-yl)methylamino]naphthalen-1-yl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[3-[(4-sulfanylpyrrolidin-2-yl)methylamino]naphthalene-1-carbonyl]amino]butanoate CAS Name: 2-[[[3-[(4-mercapto-2-pyrrolidinyl)methylamino]-1-naphthalenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[3-[(4-sulfanylpyrrolidin-2-yl)methylamino]naphthalene-1-carbonyl]amino]butanoate Traditional Name: 2-[[3-[(4-mercaptopyrrolidin-2-yl)methylamino]-1-naphthoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C22H29N3O3S2 MolecularWeight: 447.61396

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=CC2=CC=CC=C21)NCC3CC(CN3)S

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=CC(=CC2=CC=CC=C21)NCC3CC(CN3)S

InChI

InChI=1S/C22H29N3O3S2/c1-28-22(27)20(7-8-30-2)25-21(26)19-11-15(9-14-5-3-4-6-18(14)19)23-12-16-10-17(29)13-24-16/h3-6,9,11,16-17,20,23-24,29H,7-8,10,12-13H2,1-2H3,(H,25,26)