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

C21H22ClI3N2O9 — CID 15115280

IUPAC2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(CC(COC(C)=O)OC(C)=O)C(C)=O)c1I
InChIInChI=1S/C21H22ClI3N2O9/c1-9(28)27(7-13(36-12(4)31)8-35-11(3)30)19-17(24)14(20(22)32)16(23)15(18(19)25)21(33)26-5-6-34-10(2)29/h13H,5-8H2,1-4H3,(H,26,33)
InChIKeyBINKSTNTQFGTPH-UHFFFAOYSA-N
MW862.58 g/mol
LogP3.02
Rot. Bonds11

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

2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate (PubChem CID 15115280) has the molecular formula C21H22ClI3N2O9 and a molecular weight of 862.58 g/mol. Its IUPAC name is 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate
PubChem CID15115280
Molecular FormulaC21H22ClI3N2O9
Molecular Weight862.58 g/mol
Exact Mass861.81
IUPAC Name2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(CC(COC(C)=O)OC(C)=O)C(C)=O)c1I
InChIInChI=1S/C21H22ClI3N2O9/c1-9(28)27(7-13(36-12(4)31)8-35-11(3)30)19-17(24)14(20(22)32)16(23)15(18(19)25)21(33)26-5-6-34-10(2)29/h13H,5-8H2,1-4H3,(H,26,33)
InChIKeyBINKSTNTQFGTPH-UHFFFAOYSA-N
XLogP3.02
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate?
The IUPAC name of 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate (CID 15115280) is 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate is CC(=O)OCCNC(=O)c1c(I)c(C(=O)Cl)c(I)c(N(CC(COC(C)=O)OC(C)=O)C(C)=O)c1I.
What is the InChIKey of 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate?
The InChIKey is BINKSTNTQFGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClI3N2O9/c1-9(28)27(7-13(36-12(4)31)8-35-11(3)30)19-17(24)14(20(22)32)16(23)15(18(19)25)21(33)26-5-6-34-10(2)29/h13H,5-8H2,1-4H3,(H,26,33).
What are the key properties of 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate?
2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate has a molecular weight of 862.58 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[acetyl(2,3-diacetyloxypropyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]ethyl acetate is sourced from PubChem (CID 15115280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).