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

C23H26I3N2O10- — CID 18429184

IUPAC3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate
SMILESCC(=O)OCC(=O)Nc1c(I)c(CCC(=O)[O-])c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I
InChIInChI=1S/C23H27I3N2O10/c1-11(29)35-9-15(31)27-21-18(24)14(5-6-17(33)34)19(25)22(20(21)26)28(16(32)10-36-12(2)30)7-13-8-37-23(3,4)38-13/h13H,5-10H2,1-4H3,(H,27,31)(H,33,34)/p-1
InChIKeyFHOITCPVENSDTL-UHFFFAOYSA-M
MW871.18 g/mol
LogP1.73
Rot. Bonds11

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

3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate (PubChem CID 18429184) has the molecular formula C23H26I3N2O10- and a molecular weight of 871.18 g/mol. Its IUPAC name is 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate.

Molecular Properties

Compound Name3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate
PubChem CID18429184
Molecular FormulaC23H26I3N2O10-
Molecular Weight871.18 g/mol
Exact Mass870.87
IUPAC Name3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate
SMILESCC(=O)OCC(=O)Nc1c(I)c(CCC(=O)[O-])c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I
InChIInChI=1S/C23H27I3N2O10/c1-11(29)35-9-15(31)27-21-18(24)14(5-6-17(33)34)19(25)22(20(21)26)28(16(32)10-36-12(2)30)7-13-8-37-23(3,4)38-13/h13H,5-10H2,1-4H3,(H,27,31)(H,33,34)/p-1
InChIKeyFHOITCPVENSDTL-UHFFFAOYSA-M
XLogP1.73
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate?
The IUPAC name of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate (CID 18429184) is 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate.
What is the SMILES notation for 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate?
The canonical SMILES for 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate is CC(=O)OCC(=O)Nc1c(I)c(CCC(=O)[O-])c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I.
What is the InChIKey of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate?
The InChIKey is FHOITCPVENSDTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27I3N2O10/c1-11(29)35-9-15(31)27-21-18(24)14(5-6-17(33)34)19(25)22(20(21)26)28(16(32)10-36-12(2)30)7-13-8-37-23(3,4)38-13/h13H,5-10H2,1-4H3,(H,27,31)(H,33,34)/p-1.
What are the key properties of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate?
3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate has a molecular weight of 871.18 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate is sourced from PubChem (CID 18429184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).