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

Systemtic Name: methyl 4-methylsulfanyl-2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butanoate CAS Name: 2-[[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butanoate Traditional Name: 2-[[4-(4-mesylbenzyl)-1,4-diazepane-1-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C20H31N3O5S2 MolecularWeight: 457.60724

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H31N3O5S2/c1-28-19(24)18(9-14-29-2)21-20(25)23-11-4-10-22(12-13-23)15-16-5-7-17(8-6-16)30(3,26)27/h5-8,18H,4,9-15H2,1-3H3,(H,21,25)