2-[(2S)-2-[[(2S)-9-azanyl-1-ethoxy-1-oxidanylidene-nonan-2-yl]amino]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoic acid

Systemtic Name: 2-[(2S)-2-[[(2S)-9-azanyl-1-ethoxy-1-oxidanylidene-nonan-2-yl]amino]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[(2S)-2-[[(1S)-8-amino-1-ethoxycarbonyl-octyl]amino]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[(2S)-2-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[(2S)-2-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[(2S)-2-[[(1S)-8-amino-1-carbethoxy-octyl]amino]-5-keto-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid Formula: C22H35N3O5S2 MolecularWeight: 485.6604

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H35N3O5S2/c1-2-30-21(29)17(9-6-4-3-5-7-12-23)24-22(18-10-8-13-31-18)16-25(15-20(27)28)19(26)11-14-32-22/h8,10,13,17,24H,2-7,9,11-12,14-16,23H2,1H3,(H,27,28)/t17-,22-/m0/s1