[2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate

C29H33I3N2O16 — CID 18429179

IUPAC[2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate
SMILESCC(=O)OCc1c(I)c(NC(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(I)c(NC(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C29H33I3N2O16/c1-11(35)44-8-18-21(30)24(33-28(42)26(49-16(6)40)19(47-14(4)38)9-45-12(2)36)23(32)25(22(18)31)34-29(43)27(50-17(7)41)20(48-15(5)39)10-46-13(3)37/h19-20,26-27H,8-10H2,1-7H3,(H,33,42)(H,34,43)
InChIKeyXJECBQXDLWOAAE-UHFFFAOYSA-N
MW1046.29 g/mol
LogP2.29
Rot. Bonds16

About [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate

[2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate (PubChem CID 18429179) has the molecular formula C29H33I3N2O16 and a molecular weight of 1046.29 g/mol. Its IUPAC name is [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate.

Molecular Properties

Compound Name[2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate
PubChem CID18429179
Molecular FormulaC29H33I3N2O16
Molecular Weight1046.29 g/mol
Exact Mass1045.90
IUPAC Name[2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate
SMILESCC(=O)OCc1c(I)c(NC(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(I)c(NC(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C29H33I3N2O16/c1-11(35)44-8-18-21(30)24(33-28(42)26(49-16(6)40)19(47-14(4)38)9-45-12(2)36)23(32)25(22(18)31)34-29(43)27(50-17(7)41)20(48-15(5)39)10-46-13(3)37/h19-20,26-27H,8-10H2,1-7H3,(H,33,42)(H,34,43)
InChIKeyXJECBQXDLWOAAE-UHFFFAOYSA-N
XLogP2.29
TPSA242.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate?
The IUPAC name of [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate (CID 18429179) is [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate.
What is the SMILES notation for [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate?
The canonical SMILES for [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate is CC(=O)OCc1c(I)c(NC(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(I)c(NC(=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c1I.
What is the InChIKey of [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate?
The InChIKey is XJECBQXDLWOAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33I3N2O16/c1-11(35)44-8-18-21(30)24(33-28(42)26(49-16(6)40)19(47-14(4)38)9-45-12(2)36)23(32)25(22(18)31)34-29(43)27(50-17(7)41)20(48-15(5)39)10-46-13(3)37/h19-20,26-27H,8-10H2,1-7H3,(H,33,42)(H,34,43).
What are the key properties of [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate?
[2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate has a molecular weight of 1046.29 g/mol, XLogP of 2.29, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-triiodo-3,5-bis(2,3,4-triacetyloxybutanoylamino)phenyl]methyl acetate is sourced from PubChem (CID 18429179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).