methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate

C17H21N3O6 — CID 7757208

IUPACmethyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c1C
InChIInChI=1S/C17H21N3O6/c1-10-8-12(11(2)19(10)7-5-6-14(22)26-4)13(21)9-20-16(24)15(23)18(3)17(20)25/h8H,5-7,9H2,1-4H3
InChIKeyQZOMXWINTKHUHS-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.66
Rot. Bonds7

About methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate

methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate (PubChem CID 7757208) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
PubChem CID7757208
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c1C
InChIInChI=1S/C17H21N3O6/c1-10-8-12(11(2)19(10)7-5-6-14(22)26-4)13(21)9-20-16(24)15(23)18(3)17(20)25/h8H,5-7,9H2,1-4H3
InChIKeyQZOMXWINTKHUHS-UHFFFAOYSA-N
XLogP0.66
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4875718
1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 2113511
1-[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2482373
3-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2551640
1-Benzyl-3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2560741
3-[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 2583592
3-[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 3253987
1-Cyclopentyl-3-[2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl]imidazolidine-2,4,5-trione
CID 4785037
1-Cyclopentyl-3-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16326306
8-Methyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2086057
1-Benzyl-3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2539742
1-[2-(Cyclohexen-1-yl)ethyl]-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione
CID 9440366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate (CID 7757208) is methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c1C.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate?
The InChIKey is QZOMXWINTKHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-10-8-12(11(2)19(10)7-5-6-14(22)26-4)13(21)9-20-16(24)15(23)18(3)17(20)25/h8H,5-7,9H2,1-4H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate?
methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate has a molecular weight of 363.37 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 7757208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).