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

Systemtic Name: 2-[6-[(1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl)amino]-3-(1H-indol-2-ylmethyl)-5-oxidanylidene-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[6-[(1-ethoxycarbonyl-3-phenyl-propyl)amino]-3-(1H-indol-2-ylmethyl)-5-oxo-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-(1H-indol-2-ylmethyl)-5-oxo-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-(1H-indol-2-ylmethyl)-5-oxo-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[6-[(1-carbethoxy-3-phenyl-propyl)amino]-3-(1H-indol-2-ylmethyl)-5-keto-1,4-thiazepan-4-yl]acetic acid Formula: C28H33N3O5S MolecularWeight: 523.64372

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSCC(N(C2=O)CC(=O)O)CC3=CC4=CC=CC=C4N3

Isomeric SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSCC(N(C2=O)CC(=O)O)CC3=CC4=CC=CC=C4N3

InChI

InChI=1S/C28H33N3O5S/c1-2-36-28(35)24(13-12-19-8-4-3-5-9-19)30-25-18-37-17-22(31(27(25)34)16-26(32)33)15-21-14-20-10-6-7-11-23(20)29-21/h3-11,14,22,24-25,29-30H,2,12-13,15-18H2,1H3,(H,32,33)