[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate

C19H22I3N3O9 — CID 86748189

IUPAC[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
SMILESCNC(=O)c1c(I)c(NC(=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C19H22I3N3O9/c1-7(27)33-6-10(34-8(2)28)17(30)25-16-14(21)11(18(31)23-3)13(20)12(15(16)22)19(32)24-4-9(29)5-26/h9-10,26,29H,4-6H2,1-3H3,(H,23,31)(H,24,32)(H,25,30)
InChIKeyXOJCFEVIZATPOR-UHFFFAOYSA-N
MW817.11 g/mol
LogP0.38
Rot. Bonds10

About [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate

[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate (PubChem CID 86748189) has the molecular formula C19H22I3N3O9 and a molecular weight of 817.11 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
PubChem CID86748189
Molecular FormulaC19H22I3N3O9
Molecular Weight817.11 g/mol
Exact Mass816.85
IUPAC Name[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
SMILESCNC(=O)c1c(I)c(NC(=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C19H22I3N3O9/c1-7(27)33-6-10(34-8(2)28)17(30)25-16-14(21)11(18(31)23-3)13(20)12(15(16)22)19(32)24-4-9(29)5-26/h9-10,26,29H,4-6H2,1-3H3,(H,23,31)(H,24,32)(H,25,30)
InChIKeyXOJCFEVIZATPOR-UHFFFAOYSA-N
XLogP0.38
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.11
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 151857821
[3-acetyloxy-4-[3-(acetyloxymethyl)-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodoanilino]-4-oxobutyl] acetate
CID 57140517
N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
CID 18429321
5-[[3-[3-carbamoyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]amino]-3-N-(2-hydroxybutyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59566291
[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate
CID 54454791
1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 86649138
2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
CID 87595486
5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 25261829
5-acetamido-1-N-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90134251
5-acetamido-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide
CID 90151860

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate (CID 86748189) is [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate is CNC(=O)c1c(I)c(NC(=O)C(COC(C)=O)OC(C)=O)c(I)c(C(=O)NCC(O)CO)c1I.
What is the InChIKey of [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
The InChIKey is XOJCFEVIZATPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22I3N3O9/c1-7(27)33-6-10(34-8(2)28)17(30)25-16-14(21)11(18(31)23-3)13(20)12(15(16)22)19(32)24-4-9(29)5-26/h9-10,26,29H,4-6H2,1-3H3,(H,23,31)(H,24,32)(H,25,30).
What are the key properties of [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate?
[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate has a molecular weight of 817.11 g/mol, XLogP of 0.38, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate is sourced from PubChem (CID 86748189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).