2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid

C24H42N2O6 — CID 23541537

IUPAC2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H42N2O6/c1-4-24(2,3)23(31)26-16-10-5-9-15-25-20(27)14-8-11-17-32-22(30)19-13-7-6-12-18(19)21(28)29/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29)
InChIKeyICDFGECLWHDIQH-UHFFFAOYSA-N
MW454.61 g/mol
LogP3.43
Rot. Bonds15

About 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid

2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 23541537) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID23541537
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Name2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H42N2O6/c1-4-24(2,3)23(31)26-16-10-5-9-15-25-20(27)14-8-11-17-32-22(30)19-13-7-6-12-18(19)21(28)29/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29)
InChIKeyICDFGECLWHDIQH-UHFFFAOYSA-N
XLogP3.43
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid (CID 23541537) is 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is ICDFGECLWHDIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O6/c1-4-24(2,3)23(31)26-16-10-5-9-15-25-20(27)14-8-11-17-32-22(30)19-13-7-6-12-18(19)21(28)29/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29).
What are the key properties of 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid?
2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 454.61 g/mol, XLogP of 3.43, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 23541537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).