tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate

C28H44N4O4 — CID 170422176

About tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate (PubChem CID 170422176) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
• PubChem CID: 170422176
• Molecular Formula: C28H44N4O4
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.34
• IUPAC Name: tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
• SMILES: CCCCCCCCCCc1ccc(-c2noc(CNC(=O)CCCNC(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C28H44N4O4/c1-5-6-7-8-9-10-11-12-14-22-16-18-23(19-17-22)26-31-25(36-32-26)21-30-24(33)15-13-20-29-27(34)35-28(2,3)4/h16-19H,5-15,20-21H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: XPLKVALIKAFDSQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate (CID 170422176) is tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)CCCNC(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate?

The InChIKey is XPLKVALIKAFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-5-6-7-8-9-10-11-12-14-22-16-18-23(19-17-22)26-31-25(36-32-26)21-30-24(33)15-13-20-29-27(34)35-28(2,3)4/h16-19H,5-15,20-21H2,1-4H3,(H,29,34)(H,30,33).

What are the key properties of tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate?

tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate has a molecular weight of 500.68 g/mol, XLogP of 6.34, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 170422176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).