4-[[3-(3-cyanophenyl)-3-oxidanylidene-propanoyl]amino]-2-iodanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Systemtic Name: 4-[[3-(3-cyanophenyl)-3-oxidanylidene-propanoyl]amino]-2-iodanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid Openeye Name: 5-(tert-butoxycarbonylamino)-4-[[3-(3-cyanophenyl)-3-oxo-propanoyl]amino]-2-iodo-benzoic acid CAS Name: 4-[[3-(3-cyanophenyl)-1,3-dioxopropyl]amino]-2-iodo-5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid Traditional Name: 5-(tert-butoxycarbonylamino)-4-[[3-(3-cyanophenyl)-3-keto-propanoyl]amino]-2-iodo-benzoic acid Formula: C22H20IN3O6 MolecularWeight: 549.31517

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)C(=O)O)I)NC(=O)CC(=O)C2=CC=CC(=C2)C#N

Isomeric SMILES

CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)C(=O)O)I)NC(=O)CC(=O)C2=CC=CC(=C2)C#N

InChI

InChI=1S/C22H20IN3O6/c1-22(2,3)32-21(31)26-16-8-14(20(29)30)15(23)9-17(16)25-19(28)10-18(27)13-6-4-5-12(7-13)11-24/h4-9H,10H2,1-3H3,(H,25,28)(H,26,31)(H,29,30)