[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate

C23H24I3N3O5 — CID 5078667

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1
InChIInChI=1S/C23H24I3N3O5/c1-5-11(2)14-6-8-15(9-7-14)29-16(32)10-34-23(33)17-18(24)21(27-12(3)30)20(26)22(19(17)25)28-13(4)31/h6-9,11H,5,10H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyXYBSBAJDRFAEOY-UHFFFAOYSA-N
MW803.17 g/mol
LogP5.73
Rot. Bonds8

About [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate

[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 5078667) has the molecular formula C23H24I3N3O5 and a molecular weight of 803.17 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID5078667
Molecular FormulaC23H24I3N3O5
Molecular Weight803.17 g/mol
Exact Mass802.89
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1
InChIInChI=1S/C23H24I3N3O5/c1-5-11(2)14-6-8-15(9-7-14)29-16(32)10-34-23(33)17-18(24)21(27-12(3)30)20(26)22(19(17)25)28-13(4)31/h6-9,11H,5,10H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyXYBSBAJDRFAEOY-UHFFFAOYSA-N
XLogP5.73
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.17
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544060
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833731
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate (CID 5078667) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate is CCC(C)c1ccc(NC(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is XYBSBAJDRFAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24I3N3O5/c1-5-11(2)14-6-8-15(9-7-14)29-16(32)10-34-23(33)17-18(24)21(27-12(3)30)20(26)22(19(17)25)28-13(4)31/h6-9,11H,5,10H2,1-4H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 803.17 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 5078667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).