methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[4-(3-thienylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[4-(3-thenyl)-1,4-diazepane-1-carbonyl]amino]butyric acid methyl ester Formula: C17H27N3O3S2 MolecularWeight: 385.54458

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)N1CCCN(CC1)CC2=CSC=C2

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)N1CCCN(CC1)CC2=CSC=C2

InChI

InChI=1S/C17H27N3O3S2/c1-23-16(21)15(5-10-24-2)18-17(22)20-7-3-6-19(8-9-20)12-14-4-11-25-13-14/h4,11,13,15H,3,5-10,12H2,1-2H3,(H,18,22)