[3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate

C24H26ClI3N2O11 — CID 21466693

IUPAC[3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate
SMILESCC(=O)OCC(CNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(CC(COC(C)=O)OC(C)=O)C(C)=O)c1I)OC(C)=O
InChIInChI=1S/C24H26ClI3N2O11/c1-10(31)30(7-16(41-14(5)35)9-39-12(3)33)22-20(27)17(23(25)36)19(26)18(21(22)28)24(37)29-6-15(40-13(4)34)8-38-11(2)32/h15-16H,6-9H2,1-5H3,(H,29,37)
InChIKeyCEBWAUIZDZTQLC-UHFFFAOYSA-N
MW934.64 g/mol
LogP2.95
Rot. Bonds13

About [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate

[3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate (PubChem CID 21466693) has the molecular formula C24H26ClI3N2O11 and a molecular weight of 934.64 g/mol. Its IUPAC name is [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate
PubChem CID21466693
Molecular FormulaC24H26ClI3N2O11
Molecular Weight934.64 g/mol
Exact Mass933.84
IUPAC Name[3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate
SMILESCC(=O)OCC(CNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(CC(COC(C)=O)OC(C)=O)C(C)=O)c1I)OC(C)=O
InChIInChI=1S/C24H26ClI3N2O11/c1-10(31)30(7-16(41-14(5)35)9-39-12(3)33)22-20(27)17(23(25)36)19(26)18(21(22)28)24(37)29-6-15(40-13(4)34)8-38-11(2)32/h15-16H,6-9H2,1-5H3,(H,29,37)
InChIKeyCEBWAUIZDZTQLC-UHFFFAOYSA-N
XLogP2.95
TPSA171.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate?
The IUPAC name of [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate (CID 21466693) is [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate.
What is the SMILES notation for [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate?
The canonical SMILES for [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate is CC(=O)OCC(CNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(CC(COC(C)=O)OC(C)=O)C(C)=O)c1I)OC(C)=O.
What is the InChIKey of [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate?
The InChIKey is CEBWAUIZDZTQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClI3N2O11/c1-10(31)30(7-16(41-14(5)35)9-39-12(3)33)22-20(27)17(23(25)36)19(26)18(21(22)28)24(37)29-6-15(40-13(4)34)8-38-11(2)32/h15-16H,6-9H2,1-5H3,(H,29,37).
What are the key properties of [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate?
[3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate has a molecular weight of 934.64 g/mol, XLogP of 2.95, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]-2-acetyloxypropyl] acetate is sourced from PubChem (CID 21466693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).