methyl 6-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[(2S,5S)-5-methyl-2-(1-methyl-2-pyrrolyl)-1-azepanyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C20H33N3O2S MolecularWeight: 379.55992

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(N(CC1)C(=S)NCCCCCC(=O)OC)C2=CC=CN2C

Isomeric SMILES

C[C@H]1CC[C@H](N(CC1)C(=S)NCCCCCC(=O)OC)C2=CC=CN2C

InChI

InChI=1S/C20H33N3O2S/c1-16-10-11-18(17-8-7-14-22(17)2)23(15-12-16)20(26)21-13-6-4-5-9-19(24)25-3/h7-8,14,16,18H,4-6,9-13,15H2,1-3H3,(H,21,26)/t16-,18-/m0/s1