[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate

C19H21I3N2O8 — CID 140980253

IUPAC[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(NC(=O)CCOC(C)=O)c1I
InChIInChI=1S/C19H21I3N2O8/c1-9(25)30-6-4-13(28)23-18-15(20)12(8-32-11(3)27)16(21)19(17(18)22)24-14(29)5-7-31-10(2)26/h4-8H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyVIZFIXJDZUNBEX-UHFFFAOYSA-N
MW786.09 g/mol
LogP3.35
Rot. Bonds10

About [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate

[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate (PubChem CID 140980253) has the molecular formula C19H21I3N2O8 and a molecular weight of 786.09 g/mol. Its IUPAC name is [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
PubChem CID140980253
Molecular FormulaC19H21I3N2O8
Molecular Weight786.09 g/mol
Exact Mass785.84
IUPAC Name[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(NC(=O)CCOC(C)=O)c1I
InChIInChI=1S/C19H21I3N2O8/c1-9(25)30-6-4-13(28)23-18-15(20)12(8-32-11(3)27)16(21)19(17(18)22)24-14(29)5-7-31-10(2)26/h4-8H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyVIZFIXJDZUNBEX-UHFFFAOYSA-N
XLogP3.35
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.09
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate?
The IUPAC name of [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate (CID 140980253) is [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate?
The canonical SMILES for [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate is CC(=O)OCCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(NC(=O)CCOC(C)=O)c1I.
What is the InChIKey of [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate?
The InChIKey is VIZFIXJDZUNBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21I3N2O8/c1-9(25)30-6-4-13(28)23-18-15(20)12(8-32-11(3)27)16(21)19(17(18)22)24-14(29)5-7-31-10(2)26/h4-8H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate?
[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate has a molecular weight of 786.09 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate is sourced from PubChem (CID 140980253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).