2-[(2R,6R)-6-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]azaniumyl]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoate

Systemtic Name: 2-[(2R,6R)-6-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]azaniumyl]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoate Openeye Name: 2-[(2R,6R)-6-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetate CAS Name: 2-[(2R,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]ammonio]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetate IUPAC Name: 2-[(2R,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetate Traditional Name: 2-[(2R,6R)-6-[[(1S)-1-carbethoxy-3-phenyl-propyl]ammonio]-5-keto-2-(2-thienyl)-1,4-thiazepan-4-yl]acetate Formula: C23H28N2O5S2 MolecularWeight: 476.60882

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC=CC=C1)[NH2+]C2CSC(CN(C2=O)CC(=O)[O-])C3=CC=CS3

Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)[NH2+][C@H]2CS[C@H](CN(C2=O)CC(=O)[O-])C3=CC=CS3

InChI

InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20+/m0/s1