2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate

C24H28I3N3O11 — CID 15670626

IUPAC2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate
SMILESCNC(=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(N(CCOC(C)=O)C(=O)COC(C)=O)c1I
InChIInChI=1S/C24H28I3N3O11/c1-11(31)38-7-6-30(16(35)10-40-13(3)33)22-20(26)17(23(36)28-5)19(25)18(21(22)27)24(37)29-8-15(41-14(4)34)9-39-12(2)32/h15H,6-10H2,1-5H3,(H,28,36)(H,29,37)
InChIKeySJHAFXMSNWOGOA-UHFFFAOYSA-N
MW915.21 g/mol
LogP1.54
Rot. Bonds13

About 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate

2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate (PubChem CID 15670626) has the molecular formula C24H28I3N3O11 and a molecular weight of 915.21 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate
PubChem CID15670626
Molecular FormulaC24H28I3N3O11
Molecular Weight915.21 g/mol
Exact Mass914.89
IUPAC Name2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate
SMILESCNC(=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(N(CCOC(C)=O)C(=O)COC(C)=O)c1I
InChIInChI=1S/C24H28I3N3O11/c1-11(31)38-7-6-30(16(35)10-40-13(3)33)22-20(26)17(23(36)28-5)19(25)18(21(22)27)24(37)29-8-15(41-14(4)34)9-39-12(2)32/h15H,6-10H2,1-5H3,(H,28,36)(H,29,37)
InChIKeySJHAFXMSNWOGOA-UHFFFAOYSA-N
XLogP1.54
TPSA183.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.21
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate
CID 86748188
[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate
CID 57140517
[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
CID 58140430
[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 142745415
[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
acetic acid;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 23224314
[1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate
CID 22364359
3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466690
2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate
CID 54455053
5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 73416157
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate (CID 15670626) is 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate is CNC(=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(N(CCOC(C)=O)C(=O)COC(C)=O)c1I.
What is the InChIKey of 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate?
The InChIKey is SJHAFXMSNWOGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28I3N3O11/c1-11(31)38-7-6-30(16(35)10-40-13(3)33)22-20(26)17(23(36)28-5)19(25)18(21(22)27)24(37)29-8-15(41-14(4)34)9-39-12(2)32/h15H,6-10H2,1-5H3,(H,28,36)(H,29,37).
What are the key properties of 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate?
2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate has a molecular weight of 915.21 g/mol, XLogP of 1.54, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyacetyl)-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]ethyl acetate is sourced from PubChem (CID 15670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).