[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

C18H18BrN3O6 — CID 55422873

IUPAC[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)C(=O)N1CCNC1=O
InChIInChI=1S/C18H18BrN3O6/c1-10(15(24)22-8-6-20-18(22)27)28-14(23)3-2-7-21-16(25)12-5-4-11(19)9-13(12)17(21)26/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,27)
InChIKeyGBENYBJBMQPLCI-UHFFFAOYSA-N
MW452.26 g/mol
LogP1.31
Rot. Bonds6

About [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 55422873) has the molecular formula C18H18BrN3O6 and a molecular weight of 452.26 g/mol. Its IUPAC name is [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID55422873
Molecular FormulaC18H18BrN3O6
Molecular Weight452.26 g/mol
Exact Mass451.04
IUPAC Name[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)C(=O)N1CCNC1=O
InChIInChI=1S/C18H18BrN3O6/c1-10(15(24)22-8-6-20-18(22)27)28-14(23)3-2-7-21-16(25)12-5-4-11(19)9-13(12)17(21)26/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,27)
InChIKeyGBENYBJBMQPLCI-UHFFFAOYSA-N
XLogP1.31
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55422896
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 55417535
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8955988
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879248
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8737791
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (CID 55422873) is [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is CC(OC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)C(=O)N1CCNC1=O.
What is the InChIKey of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is GBENYBJBMQPLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6/c1-10(15(24)22-8-6-20-18(22)27)28-14(23)3-2-7-21-16(25)12-5-4-11(19)9-13(12)17(21)26/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,27).
What are the key properties of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 452.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 55422873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).