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

Systemtic Name: 9-azanyl-2-[[4-(carboxymethyl)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]nonanoic acid Openeye Name: 9-amino-2-[[4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]nonanoic acid CAS Name: 9-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]nonanoic acid IUPAC Name: 9-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]nonanoic acid Traditional Name: 9-amino-2-[[4-(carboxymethyl)-5-keto-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]pelargonic acid Formula: C20H31N3O5S2 MolecularWeight: 457.60724

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H31N3O5S2/c21-9-5-3-1-2-4-7-14(20(27)28)22-15-13-30-17(16-8-6-10-29-16)11-23(19(15)26)12-18(24)25/h6,8,10,14-15,17,22H,1-5,7,9,11-13,21H2,(H,24,25)(H,27,28)