10-azanyl-2-[[4-(carboxymethyl)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid

Systemtic Name: 10-azanyl-2-[[4-(carboxymethyl)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid Openeye Name: 10-amino-2-[[4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]decanoic acid CAS Name: 10-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid IUPAC Name: 10-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid Traditional Name: 10-amino-2-[[4-(carboxymethyl)-5-keto-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]capric acid Formula: C21H33N3O5S2 MolecularWeight: 471.63382

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Descriptors Computed from Structure

Canonical SMILES:

C1C(SCC(C(=O)N1CC(=O)O)NC(CCCCCCCCN)C(=O)O)C2=CC=CS2

Isomeric SMILES

C1C(SCC(C(=O)N1CC(=O)O)NC(CCCCCCCCN)C(=O)O)C2=CC=CS2

InChI

InChI=1S/C21H33N3O5S2/c22-10-6-4-2-1-3-5-8-15(21(28)29)23-16-14-31-18(17-9-7-11-30-17)12-24(20(16)27)13-19(25)26/h7,9,11,15-16,18,23H,1-6,8,10,12-14,22H2,(H,25,26)(H,28,29)