[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C25H28N2O8 — CID 41014657

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C25H28N2O8/c1-14(2)10-18(27-23(29)16-8-6-7-9-17(16)24(27)30)25(31)35-13-21(28)26-15-11-19(32-3)22(34-5)20(12-15)33-4/h6-9,11-12,14,18H,10,13H2,1-5H3,(H,26,28)/t18-/m1/s1
InChIKeyJYGFZQAJZMCHJQ-GOSISDBHSA-N
MW484.51 g/mol
LogP2.90
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 41014657) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID41014657
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C25H28N2O8/c1-14(2)10-18(27-23(29)16-8-6-7-9-17(16)24(27)30)25(31)35-13-21(28)26-15-11-19(32-3)22(34-5)20(12-15)33-4/h6-9,11-12,14,18H,10,13H2,1-5H3,(H,26,28)/t18-/m1/s1
InChIKeyJYGFZQAJZMCHJQ-GOSISDBHSA-N
XLogP2.90
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408557
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 41014657) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is JYGFZQAJZMCHJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-14(2)10-18(27-23(29)16-8-6-7-9-17(16)24(27)30)25(31)35-13-21(28)26-15-11-19(32-3)22(34-5)20(12-15)33-4/h6-9,11-12,14,18H,10,13H2,1-5H3,(H,26,28)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 484.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 41014657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).