N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide

C44H72N4O7S — CID 178135421

About N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide

N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 178135421) has the molecular formula C44H72N4O7S and a molecular weight of 801.15 g/mol. Its IUPAC name is N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 178135421
• Molecular Formula: C44H72N4O7S
• Molecular Weight: 801.15 g/mol
• Exact Mass: 800.51
• IUPAC Name: N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC12CCC(C(=O)NCC(C)(C)COCC(C)(C)COc3ccc(-c4nnc(S(C)(=O)=O)o4)cc3)(CC1)CC2
• InChI: InChI=1S/C44H72N4O7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(49)46-44-28-25-43(26-29-44,27-30-44)39(50)45-31-41(2,3)32-53-33-42(4,5)34-54-36-23-21-35(22-24-36)38-47-48-40(55-38)56(6,51)52/h21-24H,7-20,25-34H2,1-6H3,(H,45,50)(H,46,49)
• InChIKey: REOLXLZOADOGEP-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 149.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.15
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide (CID 178135421) is N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide is CCCCCCCCCCCCCCCC(=O)NC12CCC(C(=O)NCC(C)(C)COCC(C)(C)COc3ccc(-c4nnc(S(C)(=O)=O)o4)cc3)(CC1)CC2.

What is the InChIKey of N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is REOLXLZOADOGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N4O7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(49)46-44-28-25-43(26-29-44,27-30-44)39(50)45-31-41(2,3)32-53-33-42(4,5)34-54-36-23-21-35(22-24-36)38-47-48-40(55-38)56(6,51)52/h21-24H,7-20,25-34H2,1-6H3,(H,45,50)(H,46,49).

What are the key properties of N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide?

N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 801.15 g/mol, XLogP of 9.39, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 178135421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).