[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C26H21N3O7 — CID 2522508

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21N3O7/c30-21(27-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18)16-36-22(31)14-15-28-25(32)19-12-7-13-20(29(34)35)23(19)26(28)33/h1-13,24H,14-16H2,(H,27,30)
InChIKeyWZGBMLUEYJQMMZ-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.03
Rot. Bonds9

About [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2522508) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2522508
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21N3O7/c30-21(27-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18)16-36-22(31)14-15-28-25(32)19-12-7-13-20(29(34)35)23(19)26(28)33/h1-13,24H,14-16H2,(H,27,30)
InChIKeyWZGBMLUEYJQMMZ-UHFFFAOYSA-N
XLogP3.03
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2447855
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2380336
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299
2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
CID 55504954
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 2522508) is [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is WZGBMLUEYJQMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7/c30-21(27-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18)16-36-22(31)14-15-28-25(32)19-12-7-13-20(29(34)35)23(19)26(28)33/h1-13,24H,14-16H2,(H,27,30).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 487.47 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2522508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).