[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

C21H29N3O6 — CID 7617395

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1=O
InChIInChI=1S/C21H29N3O6/c1-6-8-21(9-7-2)19(28)24(20(29)23-21)10-16(27)30-11-15(26)18-12(3)17(14(5)25)13(4)22-18/h22H,6-11H2,1-5H3,(H,23,29)
InChIKeyVFTOIPCJESURGW-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.45
Rot. Bonds10

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (PubChem CID 7617395) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
PubChem CID7617395
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1=O
InChIInChI=1S/C21H29N3O6/c1-6-8-21(9-7-2)19(28)24(20(29)23-21)10-16(27)30-11-15(26)18-12(3)17(14(5)25)13(4)22-18/h22H,6-11H2,1-5H3,(H,23,29)
InChIKeyVFTOIPCJESURGW-UHFFFAOYSA-N
XLogP2.45
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821436
ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 51309764
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617394
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617439
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8935849
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617522
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617404
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617533
3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579840
benzyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617485
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265327

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (CID 7617395) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is CCCC1(CCC)NC(=O)N(CC(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1=O.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The InChIKey is VFTOIPCJESURGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-6-8-21(9-7-2)19(28)24(20(29)23-21)10-16(27)30-11-15(26)18-12(3)17(14(5)25)13(4)22-18/h22H,6-11H2,1-5H3,(H,23,29).
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate has a molecular weight of 419.48 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is sourced from PubChem (CID 7617395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).