[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C23H21N3O5 — CID 2412102

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-25(13-7-12-24)20(27)15-31-23(30)19(14-16-8-3-2-4-9-16)26-21(28)17-10-5-6-11-18(17)22(26)29/h2-6,8-11,19H,7,13-15H2,1H3/t19-/m0/s1
InChIKeyRHHOLTGPOVXMDC-IBGZPJMESA-N
MW419.44 g/mol
LogP1.81
Rot. Bonds8

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2412102) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2412102
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-25(13-7-12-24)20(27)15-31-23(30)19(14-16-8-3-2-4-9-16)26-21(28)17-10-5-6-11-18(17)22(26)29/h2-6,8-11,19H,7,13-15H2,1H3/t19-/m0/s1
InChIKeyRHHOLTGPOVXMDC-IBGZPJMESA-N
XLogP1.81
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2412102) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is RHHOLTGPOVXMDC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N3O5/c1-25(13-7-12-24)20(27)15-31-23(30)19(14-16-8-3-2-4-9-16)26-21(28)17-10-5-6-11-18(17)22(26)29/h2-6,8-11,19H,7,13-15H2,1H3/t19-/m0/s1.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 419.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2412102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).