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

C19H22BrN3O6 — CID 55422896

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H22BrN3O6/c1-10(2)21-19(28)22-16(25)11(3)29-15(24)5-4-8-23-17(26)13-7-6-12(20)9-14(13)18(23)27/h6-7,9-11H,4-5,8H2,1-3H3,(H2,21,22,25,28)
InChIKeyKZBNDNOAPGGHOR-UHFFFAOYSA-N
MW468.30 g/mol
LogP1.99
Rot. Bonds7

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

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 55422896) has the molecular formula C19H22BrN3O6 and a molecular weight of 468.30 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID55422896
Molecular FormulaC19H22BrN3O6
Molecular Weight468.30 g/mol
Exact Mass467.07
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H22BrN3O6/c1-10(2)21-19(28)22-16(25)11(3)29-15(24)5-4-8-23-17(26)13-7-6-12(20)9-14(13)18(23)27/h6-7,9-11H,4-5,8H2,1-3H3,(H2,21,22,25,28)
InChIKeyKZBNDNOAPGGHOR-UHFFFAOYSA-N
XLogP1.99
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55422873
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061305
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55516585
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-bromophenyl)acetate
CID 55416882
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 46666262
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363053
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-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (CID 55422896) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is KZBNDNOAPGGHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O6/c1-10(2)21-19(28)22-16(25)11(3)29-15(24)5-4-8-23-17(26)13-7-6-12(20)9-14(13)18(23)27/h6-7,9-11H,4-5,8H2,1-3H3,(H2,21,22,25,28).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 468.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 55422896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).