[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate

C23H27I3N2O10 — CID 161296725

About [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate

[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate (PubChem CID 161296725) has the molecular formula C23H27I3N2O10 and a molecular weight of 872.18 g/mol. Its IUPAC name is [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate.

Molecular Properties

• Compound Name: [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate
• PubChem CID: 161296725
• Molecular Formula: C23H27I3N2O10
• Molecular Weight: 872.18 g/mol
• Exact Mass: 871.88
• IUPAC Name: [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate
• SMILES: CC(=O)OCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I
• InChI: InChI=1S/C23H27I3N2O10/c1-11(29)34-8-15-18(24)21(27-16(32)9-35-12(2)30)20(26)22(19(15)25)28(17(33)10-36-13(3)31)6-14-7-37-23(4,5)38-14/h14H,6-10H2,1-5H3,(H,27,32)
• InChIKey: VHBMVUARSLNOMH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 146.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	872.18
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate?

The IUPAC name of [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate (CID 161296725) is [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate.

What is the SMILES notation for [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate?

The canonical SMILES for [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate is CC(=O)OCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I.

What is the InChIKey of [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate?

The InChIKey is VHBMVUARSLNOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27I3N2O10/c1-11(29)34-8-15-18(24)21(27-16(32)9-35-12(2)30)20(26)22(19(15)25)28(17(33)10-36-13(3)31)6-14-7-37-23(4,5)38-14/h14H,6-10H2,1-5H3,(H,27,32).

What are the key properties of [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate?

[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate has a molecular weight of 872.18 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate is sourced from PubChem (CID 161296725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).