[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate

C19H22I3N3O8 — CID 88683937

About [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate

[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 88683937) has the molecular formula C19H22I3N3O8 and a molecular weight of 801.11 g/mol. Its IUPAC name is [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 88683937
• Molecular Formula: C19H22I3N3O8
• Molecular Weight: 801.11 g/mol
• Exact Mass: 800.85
• IUPAC Name: [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate
• SMILES: COCC(=O)Nc1c(I)c(NC(=O)C(C)OC(C)=O)c(I)c(NC(=O)C(C)OC(C)=O)c1I
• InChI: InChI=1S/C19H22I3N3O8/c1-7(32-9(3)26)18(29)24-16-12(20)15(23-11(28)6-31-5)13(21)17(14(16)22)25-19(30)8(2)33-10(4)27/h7-8H,6H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)
• InChIKey: RAIVLFPWSORAOZ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.11
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate (CID 88683937) is [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate is COCC(=O)Nc1c(I)c(NC(=O)C(C)OC(C)=O)c(I)c(NC(=O)C(C)OC(C)=O)c1I.

What is the InChIKey of [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is RAIVLFPWSORAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22I3N3O8/c1-7(32-9(3)26)18(29)24-16-12(20)15(23-11(28)6-31-5)13(21)17(14(16)22)25-19(30)8(2)33-10(4)27/h7-8H,6H2,1-5H3,(H,23,28)(H,24,29)(H,25,30).

What are the key properties of [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate?

[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 801.11 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 88683937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).