[6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate

C28H40NO5P — CID 139569292

IUPAC[6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate
SMILESCC(C)(C)NC(=O)CCCCCOP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C28H40NO5P/c1-27(2,3)29-26(30)17-11-6-12-22-33-35(31,32)34-25-18-20-28(21-19-25,23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-5,7-10,13-16,25H,6,11-12,17-22H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyVYZPGVGPXSWARI-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.52
Rot. Bonds11

About [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate

[6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate (PubChem CID 139569292) has the molecular formula C28H40NO5P and a molecular weight of 501.60 g/mol. Its IUPAC name is [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name[6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate
PubChem CID139569292
Molecular FormulaC28H40NO5P
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name[6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate
SMILESCC(C)(C)NC(=O)CCCCCOP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C28H40NO5P/c1-27(2,3)29-26(30)17-11-6-12-22-33-35(31,32)34-25-18-20-28(21-19-25,23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-5,7-10,13-16,25H,6,11-12,17-22H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyVYZPGVGPXSWARI-UHFFFAOYSA-N
XLogP6.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate?
The IUPAC name of [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate (CID 139569292) is [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate.
What is the SMILES notation for [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate?
The canonical SMILES for [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate is CC(C)(C)NC(=O)CCCCCOP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate?
The InChIKey is VYZPGVGPXSWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40NO5P/c1-27(2,3)29-26(30)17-11-6-12-22-33-35(31,32)34-25-18-20-28(21-19-25,23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-5,7-10,13-16,25H,6,11-12,17-22H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate?
[6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate has a molecular weight of 501.60 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate is sourced from PubChem (CID 139569292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).