5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C15H18I3N3O6 — CID 21466702

IUPAC5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESCC(=O)N(CC(O)CO)c1c(I)c(C(N)=O)c(I)c(C(=O)NCCO)c1I
InChIInChI=1S/C15H18I3N3O6/c1-6(24)21(4-7(25)5-23)13-11(17)8(14(19)26)10(16)9(12(13)18)15(27)20-2-3-22/h7,22-23,25H,2-5H2,1H3,(H2,19,26)(H,20,27)
InChIKeyWJPOWBCUHIQOGC-UHFFFAOYSA-N
MW717.04 g/mol
LogP0.03
Rot. Bonds8

About 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 21466702) has the molecular formula C15H18I3N3O6 and a molecular weight of 717.04 g/mol. Its IUPAC name is 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID21466702
Molecular FormulaC15H18I3N3O6
Molecular Weight717.04 g/mol
Exact Mass716.83
IUPAC Name5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESCC(=O)N(CC(O)CO)c1c(I)c(C(N)=O)c(I)c(C(=O)NCCO)c1I
InChIInChI=1S/C15H18I3N3O6/c1-6(24)21(4-7(25)5-23)13-11(17)8(14(19)26)10(16)9(12(13)18)15(27)20-2-3-22/h7,22-23,25H,2-5H2,1H3,(H2,19,26)(H,20,27)
InChIKeyWJPOWBCUHIQOGC-UHFFFAOYSA-N
XLogP0.03
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.04
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 73416157
3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
CID 20829123
5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 10350356
5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 154194777
5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
CID 138724374
3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
5-acetamido-1-N-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90134251
5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 152972840
5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide
CID 129126366
5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 58121363
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
CID 87811802
5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 24774803

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 21466702) is 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC(=O)N(CC(O)CO)c1c(I)c(C(N)=O)c(I)c(C(=O)NCCO)c1I.
What is the InChIKey of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is WJPOWBCUHIQOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3N3O6/c1-6(24)21(4-7(25)5-23)13-11(17)8(14(19)26)10(16)9(12(13)18)15(27)20-2-3-22/h7,22-23,25H,2-5H2,1H3,(H2,19,26)(H,20,27).
What are the key properties of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 717.04 g/mol, XLogP of 0.03, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 21466702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).