[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C24H25N3O6 — CID 46789890

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O6/c1-13(2)12-19(27-22(30)17-6-4-5-7-18(17)23(27)31)24(32)33-14(3)21(29)26-16-10-8-15(9-11-16)20(25)28/h4-11,13-14,19H,12H2,1-3H3,(H2,25,28)(H,26,29)
InChIKeyQJBFENXBTZMLAN-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.37
Rot. Bonds8

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 46789890) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID46789890
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O6/c1-13(2)12-19(27-22(30)17-6-4-5-7-18(17)23(27)31)24(32)33-14(3)21(29)26-16-10-8-15(9-11-16)20(25)28/h4-11,13-14,19H,12H2,1-3H3,(H2,25,28)(H,26,29)
InChIKeyQJBFENXBTZMLAN-UHFFFAOYSA-N
XLogP2.37
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.37
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

[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408501
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2374431
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 46789890) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is QJBFENXBTZMLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-13(2)12-19(27-22(30)17-6-4-5-7-18(17)23(27)31)24(32)33-14(3)21(29)26-16-10-8-15(9-11-16)20(25)28/h4-11,13-14,19H,12H2,1-3H3,(H2,25,28)(H,26,29).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 451.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 46789890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).