dimethyl 2-[[6-[(5-ethynyl-2-iodanyl-phenyl)carbonylamino]-1-methoxy-1-oxidanylidene-hexan-2-yl]amino]propanedioate

Systemtic Name: dimethyl 2-[[6-[(5-ethynyl-2-iodanyl-phenyl)carbonylamino]-1-methoxy-1-oxidanylidene-hexan-2-yl]amino]propanedioate Openeye Name: dimethyl 2-[[5-[(5-ethynyl-2-iodo-benzoyl)amino]-1-methoxycarbonyl-pentyl]amino]propanedioate CAS Name: 2-[[6-[[(5-ethynyl-2-iodophenyl)-oxomethyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[6-[(5-ethynyl-2-iodobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]propanedioate Traditional Name: 2-[[1-carbomethoxy-5-[(5-ethynyl-2-iodo-benzoyl)amino]pentyl]amino]malonic acid dimethyl ester Formula: C21H25IN2O7 MolecularWeight: 544.33687

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCCCNC(=O)C1=C(C=CC(=C1)C#C)I)NC(C(=O)OC)C(=O)OC

Isomeric SMILES

COC(=O)C(CCCCNC(=O)C1=C(C=CC(=C1)C#C)I)NC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C21H25IN2O7/c1-5-13-9-10-15(22)14(12-13)18(25)23-11-7-6-8-16(19(26)29-2)24-17(20(27)30-3)21(28)31-4/h1,9-10,12,16-17,24H,6-8,11H2,2-4H3,(H,23,25)