4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid

C18H26N2O5 — CID 135339901

IUPAC4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26N2O5/c21-15(19-12-13-5-7-14(8-6-13)18(24)25)4-2-1-3-11-20-16(22)9-10-17(20)23/h9-10,13-14H,1-8,11-12H2,(H,19,21)(H,24,25)
InChIKeyHCMIHWOGHFABTM-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.48
Rot. Bonds9

About 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135339901) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID135339901
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26N2O5/c21-15(19-12-13-5-7-14(8-6-13)18(24)25)4-2-1-3-11-20-16(22)9-10-17(20)23/h9-10,13-14H,1-8,11-12H2,(H,19,21)(H,24,25)
InChIKeyHCMIHWOGHFABTM-UHFFFAOYSA-N
XLogP1.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 135339901) is 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCCCCN1C(=O)C=CC1=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HCMIHWOGHFABTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c21-15(19-12-13-5-7-14(8-6-13)18(24)25)4-2-1-3-11-20-16(22)9-10-17(20)23/h9-10,13-14H,1-8,11-12H2,(H,19,21)(H,24,25).
What are the key properties of 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135339901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).