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

Systemtic Name: methyl 4-methylsulfanyl-2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[4-(4-pyridylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[4-(4-pyridylmethyl)-1,4-diazepane-1-carbonyl]amino]butyric acid methyl ester Formula: C18H28N4O3S MolecularWeight: 380.50492

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H28N4O3S/c1-25-17(23)16(6-13-26-2)20-18(24)22-10-3-9-21(11-12-22)14-15-4-7-19-8-5-15/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,20,24)