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

C24H27I3N2O12 — CID 18429278

IUPAC[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
SMILESCC(=O)OCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C24H27I3N2O12/c1-11(30)37-6-16-19(25)18(21(27)22(20(16)26)28-17(35)7-38-12(2)31)23(36)29-24(8-39-13(3)32,9-40-14(4)33)10-41-15(5)34/h6-10H2,1-5H3,(H,28,35)(H,29,36)
InChIKeyXKODSKSBTIBSPD-UHFFFAOYSA-N
MW916.19 g/mol
LogP2.22
Rot. Bonds13

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

[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate (PubChem CID 18429278) has the molecular formula C24H27I3N2O12 and a molecular weight of 916.19 g/mol. Its IUPAC name is [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate.

Molecular Properties

Compound Name[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
PubChem CID18429278
Molecular FormulaC24H27I3N2O12
Molecular Weight916.19 g/mol
Exact Mass915.87
IUPAC Name[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
SMILESCC(=O)OCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C24H27I3N2O12/c1-11(30)37-6-16-19(25)18(21(27)22(20(16)26)28-17(35)7-38-12(2)31)23(36)29-24(8-39-13(3)32,9-40-14(4)33)10-41-15(5)34/h6-10H2,1-5H3,(H,28,35)(H,29,36)
InChIKeyXKODSKSBTIBSPD-UHFFFAOYSA-N
XLogP2.22
TPSA189.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
CID 18429369
[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
CID 140980253
3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate
CID 18429372
[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 141232571
[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
CID 163978188
[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate
CID 161296725
[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
CID 168948528
[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate
CID 57140517
[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
CID 88753858
[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate
CID 54454791
[2-(iodoamino)-2-oxoethyl] acetate
CID 153083869
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418

Frequently Asked Questions

What is the IUPAC name of [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
The IUPAC name of [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate (CID 18429278) is [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate.
What is the SMILES notation for [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
The canonical SMILES for [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate is CC(=O)OCC(=O)Nc1c(I)c(COC(C)=O)c(I)c(C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)c1I.
What is the InChIKey of [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
The InChIKey is XKODSKSBTIBSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27I3N2O12/c1-11(30)37-6-16-19(25)18(21(27)22(20(16)26)28-17(35)7-38-12(2)31)23(36)29-24(8-39-13(3)32,9-40-14(4)33)10-41-15(5)34/h6-10H2,1-5H3,(H,28,35)(H,29,36).
What are the key properties of [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate?
[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate has a molecular weight of 916.19 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate is sourced from PubChem (CID 18429278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).