[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate

C26H34N2O6 — CID 55368001

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
SMILESCCCC(NC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H34N2O6/c1-7-11-19(17-12-9-8-10-13-17)27-23(29)16-34-24(30)18-14-21(32-5)22(33-6)15-20(18)28-25(31)26(2,3)4/h8-10,12-15,19H,7,11,16H2,1-6H3,(H,27,29)(H,28,31)
InChIKeyRASDXFBZULYKKW-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.50
Rot. Bonds10

About [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate

[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate (PubChem CID 55368001) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
PubChem CID55368001
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
SMILESCCCC(NC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H34N2O6/c1-7-11-19(17-12-9-8-10-13-17)27-23(29)16-34-24(30)18-14-21(32-5)22(33-6)15-20(18)28-25(31)26(2,3)4/h8-10,12-15,19H,7,11,16H2,1-6H3,(H,27,29)(H,28,31)
InChIKeyRASDXFBZULYKKW-UHFFFAOYSA-N
XLogP4.50
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7519067
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646335
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7522196
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 7664469
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927590
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
CID 9388113
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate (CID 55368001) is [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate is CCCC(NC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
The InChIKey is RASDXFBZULYKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-7-11-19(17-12-9-8-10-13-17)27-23(29)16-34-24(30)18-14-21(32-5)22(33-6)15-20(18)28-25(31)26(2,3)4/h8-10,12-15,19H,7,11,16H2,1-6H3,(H,27,29)(H,28,31).
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate?
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate has a molecular weight of 470.57 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 55368001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).