[2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate

C27H40N2O5 — CID 11619802

IUPAC[2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCOCCOCC(OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H40N2O5/c1-2-32-11-12-33-19-24(23-7-4-3-5-8-23)34-25(30)9-6-10-28-26(31)29-27-16-20-13-21(17-27)15-22(14-20)18-27/h3-5,7-8,20-22,24H,2,6,9-19H2,1H3,(H2,28,29,31)
InChIKeyWLHIZYBUFCVMQF-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.37
Rot. Bonds13

About [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate

[2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate (PubChem CID 11619802) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate
PubChem CID11619802
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name[2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCOCCOCC(OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H40N2O5/c1-2-32-11-12-33-19-24(23-7-4-3-5-8-23)34-25(30)9-6-10-28-26(31)29-27-16-20-13-21(17-27)15-22(14-20)18-27/h3-5,7-8,20-22,24H,2,6,9-19H2,1H3,(H2,28,29,31)
InChIKeyWLHIZYBUFCVMQF-UHFFFAOYSA-N
XLogP4.37
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate 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 [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate?
The IUPAC name of [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate (CID 11619802) is [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate?
The canonical SMILES for [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate is CCOCCOCC(OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate?
The InChIKey is WLHIZYBUFCVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-2-32-11-12-33-19-24(23-7-4-3-5-8-23)34-25(30)9-6-10-28-26(31)29-27-16-20-13-21(17-27)15-22(14-20)18-27/h3-5,7-8,20-22,24H,2,6,9-19H2,1H3,(H2,28,29,31).
What are the key properties of [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate?
[2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate has a molecular weight of 472.63 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-1-phenylethyl] 4-(1-adamantylcarbamoylamino)butanoate is sourced from PubChem (CID 11619802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).