[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate

C20H21ClI2N2O9 — CID 163978188

IUPAC[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(C)c(C(=O)NC(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C20H21ClI2N2O9/c1-8-14(19(21)30)16(22)18(25-13(29)7-34-11(4)28)17(23)15(8)20(31)24-12(5-32-9(2)26)6-33-10(3)27/h12H,5-7H2,1-4H3,(H,24,31)(H,25,29)
InChIKeySVZOQSUCANBXIB-UHFFFAOYSA-N
MW722.65 g/mol
LogP2.31
Rot. Bonds10

About [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate

[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate (PubChem CID 163978188) has the molecular formula C20H21ClI2N2O9 and a molecular weight of 722.65 g/mol. Its IUPAC name is [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
PubChem CID163978188
Molecular FormulaC20H21ClI2N2O9
Molecular Weight722.65 g/mol
Exact Mass721.90
IUPAC Name[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(C)c(C(=O)NC(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C20H21ClI2N2O9/c1-8-14(19(21)30)16(22)18(25-13(29)7-34-11(4)28)17(23)15(8)20(31)24-12(5-32-9(2)26)6-33-10(3)27/h12H,5-7H2,1-4H3,(H,24,31)(H,25,29)
InChIKeySVZOQSUCANBXIB-UHFFFAOYSA-N
XLogP2.31
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.65
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
CID 168948528
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate
CID 10373691
[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
CID 88753858
[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 141232571
2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
CID 58140419
[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
CID 18429278
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(3,5-dicarbonochloridoyl-N,2,4,6-tetramethylanilino)-2-oxoethyl] acetate
CID 143801976
3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate
CID 18429372
(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium
CID 163898274
[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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate (CID 163978188) is [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate is CC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(C)c(C(=O)NC(COC(C)=O)COC(C)=O)c1I.
What is the InChIKey of [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate?
The InChIKey is SVZOQSUCANBXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClI2N2O9/c1-8-14(19(21)30)16(22)18(25-13(29)7-34-11(4)28)17(23)15(8)20(31)24-12(5-32-9(2)26)6-33-10(3)27/h12H,5-7H2,1-4H3,(H,24,31)(H,25,29).
What are the key properties of [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate?
[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate has a molecular weight of 722.65 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate is sourced from PubChem (CID 163978188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).