3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide

C18H22I3N3O8 — CID 23277312

IUPAC3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide
SMILESCC(=O)Nc1c(I)c(C(=O)NC(C(O)C=O)C(O)C(O)CO)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C18H22I3N3O8/c1-6(27)22-15-11(19)10(12(20)16(13(15)21)24(3)7(2)28)18(32)23-14(8(29)4-25)17(31)9(30)5-26/h4,8-9,14,17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)
InChIKeyHMKHKTQOJJDJAV-UHFFFAOYSA-N
MW789.10 g/mol
LogP-0.19
Rot. Bonds9

About 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide (PubChem CID 23277312) has the molecular formula C18H22I3N3O8 and a molecular weight of 789.10 g/mol. Its IUPAC name is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide.

Molecular Properties

Compound Name3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide
PubChem CID23277312
Molecular FormulaC18H22I3N3O8
Molecular Weight789.10 g/mol
Exact Mass788.85
IUPAC Name3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide
SMILESCC(=O)Nc1c(I)c(C(=O)NC(C(O)C=O)C(O)C(O)CO)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C18H22I3N3O8/c1-6(27)22-15-11(19)10(12(20)16(13(15)21)24(3)7(2)28)18(32)23-14(8(29)4-25)17(31)9(30)5-26/h4,8-9,14,17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)
InChIKeyHMKHKTQOJJDJAV-UHFFFAOYSA-N
XLogP-0.19
TPSA176.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.10
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide?
The IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide (CID 23277312) is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide.
What is the SMILES notation for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide?
The canonical SMILES for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide is CC(=O)Nc1c(I)c(C(=O)NC(C(O)C=O)C(O)C(O)CO)c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide?
The InChIKey is HMKHKTQOJJDJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22I3N3O8/c1-6(27)22-15-11(19)10(12(20)16(13(15)21)24(3)7(2)28)18(32)23-14(8(29)4-25)17(31)9(30)5-26/h4,8-9,14,17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32).
What are the key properties of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide?
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide has a molecular weight of 789.10 g/mol, XLogP of -0.19, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide is sourced from PubChem (CID 23277312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).