[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C26H22N2O5 — CID 55418362

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H22N2O5/c1-17(23(29)27-16-15-18-7-3-2-4-8-18)33-26(32)19-11-13-20(14-12-19)28-24(30)21-9-5-6-10-22(21)25(28)31/h2-14,17H,15-16H2,1H3,(H,27,29)
InChIKeyNROXXRKYZFOGBP-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.39
Rot. Bonds7

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 55418362) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID55418362
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H22N2O5/c1-17(23(29)27-16-15-18-7-3-2-4-8-18)33-26(32)19-11-13-20(14-12-19)28-24(30)21-9-5-6-10-22(21)25(28)31/h2-14,17H,15-16H2,1H3,(H,27,29)
InChIKeyNROXXRKYZFOGBP-UHFFFAOYSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(2-phenylethyl)acetamide
CID 110343488
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55422772
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383786
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382932
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 41179911
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500610
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8950868

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 55418362) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is CC(OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is NROXXRKYZFOGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-17(23(29)27-16-15-18-7-3-2-4-8-18)33-26(32)19-11-13-20(14-12-19)28-24(30)21-9-5-6-10-22(21)25(28)31/h2-14,17H,15-16H2,1H3,(H,27,29).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 55418362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).