(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate

C21H27N3O7 — CID 130251799

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate
SMILESCC(NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O7/c1-12(21(30)31-24-18(27)9-10-19(24)28)13(2)22-20(29)15-5-3-14(4-6-15)11-23-16(25)7-8-17(23)26/h7-8,12-15H,3-6,9-11H2,1-2H3,(H,22,29)
InChIKeyWYNJNQMJEXOQEP-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.47
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate (PubChem CID 130251799) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate
PubChem CID130251799
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate
SMILESCC(NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O7/c1-12(21(30)31-24-18(27)9-10-19(24)28)13(2)22-20(29)15-5-3-14(4-6-15)11-23-16(25)7-8-17(23)26/h7-8,12-15H,3-6,9-11H2,1-2H3,(H,22,29)
InChIKeyWYNJNQMJEXOQEP-UHFFFAOYSA-N
XLogP0.47
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.47
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

(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
CID 158681336
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 157399231
(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-prop-2-ynoxyethoxy)ethyl]cyclohexane-1-carboxamide
CID 163557067
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;methane
CID 143845139
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
CID 89404221
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
CID 158801537
CID 158801537
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate (CID 130251799) is (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate is CC(NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate?
The InChIKey is WYNJNQMJEXOQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-12(21(30)31-24-18(27)9-10-19(24)28)13(2)22-20(29)15-5-3-14(4-6-15)11-23-16(25)7-8-17(23)26/h7-8,12-15H,3-6,9-11H2,1-2H3,(H,22,29).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate has a molecular weight of 433.46 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate is sourced from PubChem (CID 130251799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).