[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate

C18H21I3N2O8 — CID 141302055

IUPAC[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate
SMILESCC(=O)OCC(Cc1c(I)c(C(N)=O)c(I)c(C(=O)NC(CO)CO)c1I)OC(C)=O
InChIInChI=1S/C18H21I3N2O8/c1-7(26)30-6-10(31-8(2)27)3-11-14(19)12(17(22)28)16(21)13(15(11)20)18(29)23-9(4-24)5-25/h9-10,24-25H,3-6H2,1-2H3,(H2,22,28)(H,23,29)
InChIKeyOPESITSRUVJSJM-UHFFFAOYSA-N
MW774.08 g/mol
LogP0.72
Rot. Bonds10

About [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate

[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate (PubChem CID 141302055) has the molecular formula C18H21I3N2O8 and a molecular weight of 774.08 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate
PubChem CID141302055
Molecular FormulaC18H21I3N2O8
Molecular Weight774.08 g/mol
Exact Mass773.84
IUPAC Name[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate
SMILESCC(=O)OCC(Cc1c(I)c(C(N)=O)c(I)c(C(=O)NC(CO)CO)c1I)OC(C)=O
InChIInChI=1S/C18H21I3N2O8/c1-7(26)30-6-10(31-8(2)27)3-11-14(19)12(17(22)28)16(21)13(15(11)20)18(29)23-9(4-24)5-25/h9-10,24-25H,3-6H2,1-2H3,(H2,22,28)(H,23,29)
InChIKeyOPESITSRUVJSJM-UHFFFAOYSA-N
XLogP0.72
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.08
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate (CID 141302055) is [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate is CC(=O)OCC(Cc1c(I)c(C(N)=O)c(I)c(C(=O)NC(CO)CO)c1I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate?
The InChIKey is OPESITSRUVJSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21I3N2O8/c1-7(26)30-6-10(31-8(2)27)3-11-14(19)12(17(22)28)16(21)13(15(11)20)18(29)23-9(4-24)5-25/h9-10,24-25H,3-6H2,1-2H3,(H2,22,28)(H,23,29).
What are the key properties of [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate?
[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate has a molecular weight of 774.08 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate is sourced from PubChem (CID 141302055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).