[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C23H21N3O5 — CID 22748061

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-13(2)19(26-21(28)17-6-4-5-7-18(17)22(26)29)23(30)31-14(3)20(27)25-16-10-8-15(12-24)9-11-16/h4-11,13-14,19H,1-3H3,(H,25,27)/t14-,19-/m1/s1
InChIKeyWYZSPEFGSYBPNA-AUUYWEPGSA-N
MW419.44 g/mol
LogP2.75
Rot. Bonds6

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748061) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748061
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-13(2)19(26-21(28)17-6-4-5-7-18(17)22(26)29)23(30)31-14(3)20(27)25-16-10-8-15(12-24)9-11-16/h4-11,13-14,19H,1-3H3,(H,25,27)/t14-,19-/m1/s1
InChIKeyWYZSPEFGSYBPNA-AUUYWEPGSA-N
XLogP2.75
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533952
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534030
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748034
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748061) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is WYZSPEFGSYBPNA-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13(2)19(26-21(28)17-6-4-5-7-18(17)22(26)29)23(30)31-14(3)20(27)25-16-10-8-15(12-24)9-11-16/h4-11,13-14,19H,1-3H3,(H,25,27)/t14-,19-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 419.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).