[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate

C25H29I3N2O12 — CID 57140517

IUPAC[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate
SMILESCC(=O)OCCC(OC(C)=O)C(=O)Nc1c(I)c(COC(C)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C25H29I3N2O12/c1-11(31)38-7-6-18(42-15(5)35)24(36)30-23-21(27)17(10-40-13(3)33)20(26)19(22(23)28)25(37)29-8-16(41-14(4)34)9-39-12(2)32/h16,18H,6-10H2,1-5H3,(H,29,37)(H,30,36)
InChIKeyCJKFZCJJUOKRRF-UHFFFAOYSA-N
MW930.22 g/mol
LogP2.61
Rot. Bonds14

About [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate

[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate (PubChem CID 57140517) has the molecular formula C25H29I3N2O12 and a molecular weight of 930.22 g/mol. Its IUPAC name is [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate
PubChem CID57140517
Molecular FormulaC25H29I3N2O12
Molecular Weight930.22 g/mol
Exact Mass929.89
IUPAC Name[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate
SMILESCC(=O)OCCC(OC(C)=O)C(=O)Nc1c(I)c(COC(C)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C25H29I3N2O12/c1-11(31)38-7-6-18(42-15(5)35)24(36)30-23-21(27)17(10-40-13(3)33)20(26)19(22(23)28)25(37)29-8-16(41-14(4)34)9-39-12(2)32/h16,18H,6-10H2,1-5H3,(H,29,37)(H,30,36)
InChIKeyCJKFZCJJUOKRRF-UHFFFAOYSA-N
XLogP2.61
TPSA189.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.22
LogP ≤ 52.61
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

[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
CID 86748189
[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate
CID 19825449
[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
CID 58140430
2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate
CID 15670626
[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate
CID 86748188
[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
CID 140980253
[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
CID 18429278
[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate
CID 11018615
N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
CID 18429321
[2-acetyloxy-3-[3-carbamoyl-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]propyl] acetate
CID 141302055
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate
CID 88614070

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate?
The IUPAC name of [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate (CID 57140517) is [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate is CC(=O)OCCC(OC(C)=O)C(=O)Nc1c(I)c(COC(C)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I.
What is the InChIKey of [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate?
The InChIKey is CJKFZCJJUOKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29I3N2O12/c1-11(31)38-7-6-18(42-15(5)35)24(36)30-23-21(27)17(10-40-13(3)33)20(26)19(22(23)28)25(37)29-8-16(41-14(4)34)9-39-12(2)32/h16,18H,6-10H2,1-5H3,(H,29,37)(H,30,36).
What are the key properties of [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate?
[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate has a molecular weight of 930.22 g/mol, XLogP of 2.61, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate is sourced from PubChem (CID 57140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).