5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide

C16H18I3N3O6 — CID 90151860

IUPAC5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC2CO2)c1I
InChIInChI=1S/C16H18I3N3O6/c1-6(24)22-14-12(18)9(15(26)20-2-7(25)4-23)11(17)10(13(14)19)16(27)21-3-8-5-28-8/h7-8,23,25H,2-5H2,1H3,(H,20,26)(H,21,27)(H,22,24)
InChIKeyGLFZFPXXBVESTH-UHFFFAOYSA-N
MW729.05 g/mol
LogP0.67
Rot. Bonds8

About 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide

5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 90151860) has the molecular formula C16H18I3N3O6 and a molecular weight of 729.05 g/mol. Its IUPAC name is 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID90151860
Molecular FormulaC16H18I3N3O6
Molecular Weight729.05 g/mol
Exact Mass728.83
IUPAC Name5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC2CO2)c1I
InChIInChI=1S/C16H18I3N3O6/c1-6(24)22-14-12(18)9(15(26)20-2-7(25)4-23)11(17)10(13(14)19)16(27)21-3-8-5-28-8/h7-8,23,25H,2-5H2,1H3,(H,20,26)(H,21,27)(H,22,24)
InChIKeyGLFZFPXXBVESTH-UHFFFAOYSA-N
XLogP0.67
TPSA140.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.05
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide (CID 90151860) is 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide is CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC2CO2)c1I.
What is the InChIKey of 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is GLFZFPXXBVESTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18I3N3O6/c1-6(24)22-14-12(18)9(15(26)20-2-7(25)4-23)11(17)10(13(14)19)16(27)21-3-8-5-28-8/h7-8,23,25H,2-5H2,1H3,(H,20,26)(H,21,27)(H,22,24).
What are the key properties of 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide?
5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 729.05 g/mol, XLogP of 0.67, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 90151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).