[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C24H25N3O6 — CID 55322986

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCCC(C)C(C(=O)OCC(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O6/c1-3-15(2)20(27-21(29)17-11-7-8-12-18(17)22(27)30)23(31)33-14-19(28)26-24(32)25-13-16-9-5-4-6-10-16/h4-12,15,20H,3,13-14H2,1-2H3,(H2,25,26,28,32)
InChIKeyLHOCGMQVOSNJPC-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.27
Rot. Bonds8

About [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 55322986) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID55322986
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCCC(C)C(C(=O)OCC(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25N3O6/c1-3-15(2)20(27-21(29)17-11-7-8-12-18(17)22(27)30)23(31)33-14-19(28)26-24(32)25-13-16-9-5-4-6-10-16/h4-12,15,20H,3,13-14H2,1-2H3,(H2,25,26,28,32)
InChIKeyLHOCGMQVOSNJPC-UHFFFAOYSA-N
XLogP2.27
TPSA121.88 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 ≤ 52.27
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

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919981
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942574
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55936614
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethoxyacetate
CID 2563950
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408614

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 55322986) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CCC(C)C(C(=O)OCC(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is LHOCGMQVOSNJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-15(2)20(27-21(29)17-11-7-8-12-18(17)22(27)30)23(31)33-14-19(28)26-24(32)25-13-16-9-5-4-6-10-16/h4-12,15,20H,3,13-14H2,1-2H3,(H2,25,26,28,32).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 451.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 55322986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).