[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate

C30H40I3N3O11 — CID 19825449

IUPAC[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(CNC(=O)c1c(I)c(NC(=O)C2COC(C(C)C)OC2)c(I)c(NC(=O)C2COC(C(C)C)OC2)c1I)OC(C)=O
InChIInChI=1S/C30H40I3N3O11/c1-13(2)29-43-8-17(9-44-29)26(39)35-24-21(31)20(28(41)34-7-19(47-16(6)38)12-42-15(5)37)22(32)25(23(24)33)36-27(40)18-10-45-30(14(3)4)46-11-18/h13-14,17-19,29-30H,7-12H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)
InChIKeyVZAUGNNEYBYYOZ-UHFFFAOYSA-N
MW999.37 g/mol
LogP3.89
Rot. Bonds12

About [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate

[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate (PubChem CID 19825449) has the molecular formula C30H40I3N3O11 and a molecular weight of 999.37 g/mol. Its IUPAC name is [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate
PubChem CID19825449
Molecular FormulaC30H40I3N3O11
Molecular Weight999.37 g/mol
Exact Mass998.98
IUPAC Name[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(CNC(=O)c1c(I)c(NC(=O)C2COC(C(C)C)OC2)c(I)c(NC(=O)C2COC(C(C)C)OC2)c1I)OC(C)=O
InChIInChI=1S/C30H40I3N3O11/c1-13(2)29-43-8-17(9-44-29)26(39)35-24-21(31)20(28(41)34-7-19(47-16(6)38)12-42-15(5)37)22(32)25(23(24)33)36-27(40)18-10-45-30(14(3)4)46-11-18/h13-14,17-19,29-30H,7-12H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)
InChIKeyVZAUGNNEYBYYOZ-UHFFFAOYSA-N
XLogP3.89
TPSA176.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate?
The IUPAC name of [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) is [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate is CC(=O)OCC(CNC(=O)c1c(I)c(NC(=O)C2COC(C(C)C)OC2)c(I)c(NC(=O)C2COC(C(C)C)OC2)c1I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate?
The InChIKey is VZAUGNNEYBYYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40I3N3O11/c1-13(2)29-43-8-17(9-44-29)26(39)35-24-21(31)20(28(41)34-7-19(47-16(6)38)12-42-15(5)37)22(32)25(23(24)33)36-27(40)18-10-45-30(14(3)4)46-11-18/h13-14,17-19,29-30H,7-12H2,1-6H3,(H,34,41)(H,35,39)(H,36,40).
What are the key properties of [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate?
[2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate has a molecular weight of 999.37 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[2,4,6-triiodo-3,5-bis[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzoyl]amino]propyl] acetate is sourced from PubChem (CID 19825449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).