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

Systemtic Name: 9-azanyl-2-[(5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl)amino]nonanoic acid Openeye Name: 9-amino-2-[[5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]nonanoic acid CAS Name: 9-amino-2-[(5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl)amino]nonanoic acid IUPAC Name: 9-amino-2-[(5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl)amino]nonanoic acid Traditional Name: 9-amino-2-[[5-keto-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]pelargonic acid Formula: C18H29N3O3S2 MolecularWeight: 399.57116

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Descriptors Computed from Structure

Canonical SMILES:

C1C(SCC(C(=O)N1)NC(CCCCCCCN)C(=O)O)C2=CC=CS2

Isomeric SMILES

C1C(SCC(C(=O)N1)NC(CCCCCCCN)C(=O)O)C2=CC=CS2

InChI

InChI=1S/C18H29N3O3S2/c19-9-5-3-1-2-4-7-13(18(23)24)21-14-12-26-16(11-20-17(14)22)15-8-6-10-25-15/h6,8,10,13-14,16,21H,1-5,7,9,11-12,19H2,(H,20,22)(H,23,24)