2-[[4-(carboxymethyl)-3-(1H-imidazol-2-ylmethyl)-5-oxidanylidene-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid

Systemtic Name: 2-[[4-(carboxymethyl)-3-(1H-imidazol-2-ylmethyl)-5-oxidanylidene-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-3-(1H-imidazol-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[4-(carboxymethyl)-3-(1H-imidazol-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-3-(1H-imidazol-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-3-(1H-imidazol-2-ylmethyl)-5-keto-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid Formula: C21H26N4O5S MolecularWeight: 446.51994

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O)CC3=NC=CN3

Isomeric SMILES

C1C(N(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O)CC3=NC=CN3

InChI

InChI=1S/C21H26N4O5S/c26-19(27)11-25-15(10-18-22-8-9-23-18)12-31-13-17(20(25)28)24-16(21(29)30)7-6-14-4-2-1-3-5-14/h1-5,8-9,15-17,24H,6-7,10-13H2,(H,22,23)(H,26,27)(H,29,30)