[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C26H20N2O7 — CID 4885143

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O7/c29-23(27-17-10-11-21-22(13-17)35-15-34-21)14-33-26(32)20(12-16-6-2-1-3-7-16)28-24(30)18-8-4-5-9-19(18)25(28)31/h1-11,13,20H,12,14-15H2,(H,27,29)
InChIKeyCRPYTJCGDCPECW-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.80
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 4885143) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID4885143
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O7/c29-23(27-17-10-11-21-22(13-17)35-15-34-21)14-33-26(32)20(12-16-6-2-1-3-7-16)28-24(30)18-8-4-5-9-19(18)25(28)31/h1-11,13,20H,12,14-15H2,(H,27,29)
InChIKeyCRPYTJCGDCPECW-UHFFFAOYSA-N
XLogP2.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 55936240
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 3642268
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 55943248
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 4885143) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is CRPYTJCGDCPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7/c29-23(27-17-10-11-21-22(13-17)35-15-34-21)14-33-26(32)20(12-16-6-2-1-3-7-16)28-24(30)18-8-4-5-9-19(18)25(28)31/h1-11,13,20H,12,14-15H2,(H,27,29).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 472.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 4885143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).