[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H24N2O7 — CID 55399375

IUPAC[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H24N2O7/c1-12(2)10-15(20(27)28-3)21-16(23)11-29-19(26)13-4-6-14(7-5-13)22-17(24)8-9-18(22)25/h4-7,12,15H,8-11H2,1-3H3,(H,21,23)
InChIKeyBTQWTKNBYSFHAF-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.20
Rot. Bonds8

About [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55399375) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55399375
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H24N2O7/c1-12(2)10-15(20(27)28-3)21-16(23)11-29-19(26)13-4-6-14(7-5-13)22-17(24)8-9-18(22)25/h4-7,12,15H,8-11H2,1-3H3,(H,21,23)
InChIKeyBTQWTKNBYSFHAF-UHFFFAOYSA-N
XLogP1.20
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204101
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 42936092
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204134
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204133
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46606770
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 46828992
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55399375) is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BTQWTKNBYSFHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-12(2)10-15(20(27)28-3)21-16(23)11-29-19(26)13-4-6-14(7-5-13)22-17(24)8-9-18(22)25/h4-7,12,15H,8-11H2,1-3H3,(H,21,23).
What are the key properties of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 404.42 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).