ethyl (2S)-2-[[(2S,6R)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoate

Systemtic Name: ethyl (2S)-2-[[(2S,6R)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoate Openeye Name: ethyl (2S)-2-[[(2S,6R)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoate CAS Name: (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate Traditional Name: (2S)-2-[[(2S,6R)-5-keto-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid ethyl ester Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CNC2=O)C3=CC=CS3

Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CNC2=O)C3=CC=CS3

InChI

InChI=1S/C21H26N2O3S2/c1-2-26-21(25)16(11-10-15-7-4-3-5-8-15)23-17-14-28-19(13-22-20(17)24)18-9-6-12-27-18/h3-9,12,16-17,19,23H,2,10-11,13-14H2,1H3,(H,22,24)/t16-,17-,19-/m0/s1