[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate

C20H23I3N2O9 — CID 18429369

IUPAC[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
SMILESCC(=O)OCc1c(I)c(N)c(I)c(C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C20H23I3N2O9/c1-9(26)31-5-13-15(21)14(17(23)18(24)16(13)22)19(30)25-20(6-32-10(2)27,7-33-11(3)28)8-34-12(4)29/h5-8,24H2,1-4H3,(H,25,30)
InChIKeyIWGVTHCSSRPXKJ-UHFFFAOYSA-N
MW816.12 g/mol
LogP2.30
Rot. Bonds10

About [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate

[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate (PubChem CID 18429369) has the molecular formula C20H23I3N2O9 and a molecular weight of 816.12 g/mol. Its IUPAC name is [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate.

Molecular Properties

Compound Name[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
PubChem CID18429369
Molecular FormulaC20H23I3N2O9
Molecular Weight816.12 g/mol
Exact Mass815.85
IUPAC Name[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
SMILESCC(=O)OCc1c(I)c(N)c(I)c(C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C20H23I3N2O9/c1-9(26)31-5-13-15(21)14(17(23)18(24)16(13)22)19(30)25-20(6-32-10(2)27,7-33-11(3)28)8-34-12(4)29/h5-8,24H2,1-4H3,(H,25,30)
InChIKeyIWGVTHCSSRPXKJ-UHFFFAOYSA-N
XLogP2.30
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.12
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
The IUPAC name of [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate (CID 18429369) is [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate.
What is the SMILES notation for [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
The canonical SMILES for [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate is CC(=O)OCc1c(I)c(N)c(I)c(C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)c1I.
What is the InChIKey of [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
The InChIKey is IWGVTHCSSRPXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23I3N2O9/c1-9(26)31-5-13-15(21)14(17(23)18(24)16(13)22)19(30)25-20(6-32-10(2)27,7-33-11(3)28)8-34-12(4)29/h5-8,24H2,1-4H3,(H,25,30).
What are the key properties of [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate has a molecular weight of 816.12 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate is sourced from PubChem (CID 18429369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).