[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C28H38N2O6 — CID 3467304

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H38N2O6/c1-2-3-4-11-35-23-7-5-22(6-8-23)24(31)9-10-26(33)36-18-25(32)29-27(34)30-28-15-19-12-20(16-28)14-21(13-19)17-28/h5-8,19-21H,2-4,9-18H2,1H3,(H2,29,30,32,34)
InChIKeyHYSLAKCDYODRCG-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.56
Rot. Bonds12

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 3467304) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID3467304
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H38N2O6/c1-2-3-4-11-35-23-7-5-22(6-8-23)24(31)9-10-26(33)36-18-25(32)29-27(34)30-28-15-19-12-20(16-28)14-21(13-19)17-28/h5-8,19-21H,2-4,9-18H2,1H3,(H2,29,30,32,34)
InChIKeyHYSLAKCDYODRCG-UHFFFAOYSA-N
XLogP4.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133135
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 18270300
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42984941
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854032
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 3467304) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is HYSLAKCDYODRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-2-3-4-11-35-23-7-5-22(6-8-23)24(31)9-10-26(33)36-18-25(32)29-27(34)30-28-15-19-12-20(16-28)14-21(13-19)17-28/h5-8,19-21H,2-4,9-18H2,1H3,(H2,29,30,32,34).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 498.62 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 3467304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).