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

Systemtic Name: 2-[6-[[1-ethoxy-4-(1H-imidazol-2-yl)-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-3-phenyl-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[6-[[1-ethoxycarbonyl-3-(1H-imidazol-2-yl)propyl]amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[6-[[1-ethoxy-4-(1H-imidazol-2-yl)-1-oxobutan-2-yl]amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[6-[[1-ethoxy-4-(1H-imidazol-2-yl)-1-oxobutan-2-yl]amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[6-[[1-carbethoxy-3-(1H-imidazol-2-yl)propyl]amino]-5-keto-3-phenyl-1,4-thiazepan-4-yl]acetic acid Formula: C22H28N4O5S MolecularWeight: 460.54652

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=NC=CN1)NC2CSCC(N(C2=O)CC(=O)O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C(CCC1=NC=CN1)NC2CSCC(N(C2=O)CC(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C22H28N4O5S/c1-2-31-22(30)16(8-9-19-23-10-11-24-19)25-17-13-32-14-18(15-6-4-3-5-7-15)26(21(17)29)12-20(27)28/h3-7,10-11,16-18,25H,2,8-9,12-14H2,1H3,(H,23,24)(H,27,28)