2-[(2S)-2-[[(2S)-8-azanyl-1-ethoxy-1-oxidanylidene-octan-2-yl]amino]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoic acid

Systemtic Name: 2-[(2S)-2-[[(2S)-8-azanyl-1-ethoxy-1-oxidanylidene-octan-2-yl]amino]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[(2S)-2-[[(1S)-7-amino-1-ethoxycarbonyl-heptyl]amino]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[(2S)-2-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[(2S)-2-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[(2S)-2-[[(1S)-7-amino-1-carbethoxy-heptyl]amino]-5-keto-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid Formula: C21H33N3O5S2 MolecularWeight: 471.63382

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCCCCN)NC1(CN(C(=O)CCS1)CC(=O)O)C2=CC=CS2

Isomeric SMILES

CCOC(=O)[C@H](CCCCCCN)N[C@]1(CN(C(=O)CCS1)CC(=O)O)C2=CC=CS2

InChI

InChI=1S/C21H33N3O5S2/c1-2-29-20(28)16(8-5-3-4-6-11-22)23-21(17-9-7-12-30-17)15-24(14-19(26)27)18(25)10-13-31-21/h7,9,12,16,23H,2-6,8,10-11,13-15,22H2,1H3,(H,26,27)/t16-,21-/m0/s1