[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C24H24N2O6 — CID 55365891

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C24H24N2O6/c1-14(2)23(30)25-18-8-4-16(5-9-18)22(29)15(3)32-24(31)17-6-10-19(11-7-17)26-20(27)12-13-21(26)28/h4-11,14-15H,12-13H2,1-3H3,(H,25,30)
InChIKeyUNXOIYTVZLHBLG-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.36
Rot. Bonds7

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55365891) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55365891
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C24H24N2O6/c1-14(2)23(30)25-18-8-4-16(5-9-18)22(29)15(3)32-24(31)17-6-10-19(11-7-17)26-20(27)12-13-21(26)28/h4-11,14-15H,12-13H2,1-3H3,(H,25,30)
InChIKeyUNXOIYTVZLHBLG-UHFFFAOYSA-N
XLogP3.36
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.36
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

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903892
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 43026852
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204098
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626710
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55365891) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is UNXOIYTVZLHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14(2)23(30)25-18-8-4-16(5-9-18)22(29)15(3)32-24(31)17-6-10-19(11-7-17)26-20(27)12-13-21(26)28/h4-11,14-15H,12-13H2,1-3H3,(H,25,30).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 436.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55365891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).