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

Systemtic Name: 2-[[4-(carboxymethyl)-3-(1H-indol-2-ylmethyl)-5-oxidanylidene-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid Openeye Name: 2-[[4-(carboxymethyl)-3-(1H-indol-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[4-(carboxymethyl)-3-(1H-indol-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-3-(1H-indol-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[4-(carboxymethyl)-3-(1H-indol-2-ylmethyl)-5-keto-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid Formula: C26H29N3O5S MolecularWeight: 495.59056

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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=CC4=CC=CC=C4N3

Isomeric SMILES

C1C(N(C(=O)C(CS1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O)CC3=CC4=CC=CC=C4N3

InChI

InChI=1S/C26H29N3O5S/c30-24(31)14-29-20(13-19-12-18-8-4-5-9-21(18)27-19)15-35-16-23(25(29)32)28-22(26(33)34)11-10-17-6-2-1-3-7-17/h1-9,12,20,22-23,27-28H,10-11,13-16H2,(H,30,31)(H,33,34)