[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate

C25H22I6N2O9 — CID 58957587

IUPAC[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate
SMILESO=C(COC(=O)CC(=O)NCCOc1c(I)cc(I)cc1I)COC(=O)CC(=O)NCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C25H22I6N2O9/c26-13-5-16(28)24(17(29)6-13)39-3-1-32-20(35)9-22(37)41-11-15(34)12-42-23(38)10-21(36)33-2-4-40-25-18(30)7-14(27)8-19(25)31/h5-8H,1-4,9-12H2,(H,32,35)(H,33,36)
InChIKeyPDISTXMMFBSLPI-UHFFFAOYSA-N
MW1255.88 g/mol
LogP4.44
Rot. Bonds16

About [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate

[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate (PubChem CID 58957587) has the molecular formula C25H22I6N2O9 and a molecular weight of 1255.88 g/mol. Its IUPAC name is [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate
PubChem CID58957587
Molecular FormulaC25H22I6N2O9
Molecular Weight1255.88 g/mol
Exact Mass1255.56
IUPAC Name[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate
SMILESO=C(COC(=O)CC(=O)NCCOc1c(I)cc(I)cc1I)COC(=O)CC(=O)NCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C25H22I6N2O9/c26-13-5-16(28)24(17(29)6-13)39-3-1-32-20(35)9-22(37)41-11-15(34)12-42-23(38)10-21(36)33-2-4-40-25-18(30)7-14(27)8-19(25)31/h5-8H,1-4,9-12H2,(H,32,35)(H,33,36)
InChIKeyPDISTXMMFBSLPI-UHFFFAOYSA-N
XLogP4.44
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001255.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
CID 153471819
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
1,3,5-triiodo-2-[2-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 18987005
2-ethoxy-3,5-diiodobenzamide
CID 132591548
2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
CID 162451033
methyl 3-[2-(4-methoxyphenoxy)ethylamino]-3-oxopropanoate
CID 84578757
2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid
CID 118912055
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
CID 168744725
4-butoxy-3,5-diiodobenzamide
CID 24834301

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate?
The IUPAC name of [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate (CID 58957587) is [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate.
What is the SMILES notation for [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate?
The canonical SMILES for [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate is O=C(COC(=O)CC(=O)NCCOc1c(I)cc(I)cc1I)COC(=O)CC(=O)NCCOc1c(I)cc(I)cc1I.
What is the InChIKey of [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate?
The InChIKey is PDISTXMMFBSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22I6N2O9/c26-13-5-16(28)24(17(29)6-13)39-3-1-32-20(35)9-22(37)41-11-15(34)12-42-23(38)10-21(36)33-2-4-40-25-18(30)7-14(27)8-19(25)31/h5-8H,1-4,9-12H2,(H,32,35)(H,33,36).
What are the key properties of [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate?
[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate has a molecular weight of 1255.88 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate is sourced from PubChem (CID 58957587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).