4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C20H28N2O5 — CID 68742266

IUPAC4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC(=O)C2(CN3C(=O)C=CC3=O)CCCCC2)CC1
InChIInChI=1S/C20H28N2O5/c23-16-8-9-17(24)22(16)13-20(10-2-1-3-11-20)19(27)21-12-14-4-6-15(7-5-14)18(25)26/h8-9,14-15H,1-7,10-13H2,(H,21,27)(H,25,26)
InChIKeyIWTDIWXGZIZJHI-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.87
Rot. Bonds6

About 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 68742266) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID68742266
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC(=O)C2(CN3C(=O)C=CC3=O)CCCCC2)CC1
InChIInChI=1S/C20H28N2O5/c23-16-8-9-17(24)22(16)13-20(10-2-1-3-11-20)19(27)21-12-14-4-6-15(7-5-14)18(25)26/h8-9,14-15H,1-7,10-13H2,(H,21,27)(H,25,26)
InChIKeyIWTDIWXGZIZJHI-UHFFFAOYSA-N
XLogP1.87
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;pyrrolidine-2,5-dione
CID 21664220
6-(4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexane-1-carboxamido)hexanoic acid
CID 22402159
4-[[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 59148260
4-[[6-[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 59148282
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
CID 67530987
2-(4-Aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid
CID 68764613
1-Carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 69296392
4,4-Bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid
CID 70958656
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 122518917
4-[[[4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 134396496
4-[[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 135339901
6-Aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 137425627

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 68742266) is 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNC(=O)C2(CN3C(=O)C=CC3=O)CCCCC2)CC1.
What is the InChIKey of 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IWTDIWXGZIZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c23-16-8-9-17(24)22(16)13-20(10-2-1-3-11-20)19(27)21-12-14-4-6-15(7-5-14)18(25)26/h8-9,14-15H,1-7,10-13H2,(H,21,27)(H,25,26).
What are the key properties of 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68742266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).