tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate

C28H44N4O6 — CID 134345107

About tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate

tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate (PubChem CID 134345107) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate
• PubChem CID: 134345107
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate
• SMILES: CCCCOc1ccc(CC(NC(=O)OC(C)(C)C)c2noc(CN(CCC)C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C28H44N4O6/c1-9-11-17-35-21-14-12-20(13-15-21)18-22(29-25(33)36-27(3,4)5)24-30-23(38-31-24)19-32(16-10-2)26(34)37-28(6,7)8/h12-15,22H,9-11,16-19H2,1-8H3,(H,29,33)
• InChIKey: PGQVZLDFUVOFGE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate (CID 134345107) is tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate is CCCCOc1ccc(CC(NC(=O)OC(C)(C)C)c2noc(CN(CCC)C(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate?

The InChIKey is PGQVZLDFUVOFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-9-11-17-35-21-14-12-20(13-15-21)18-22(29-25(33)36-27(3,4)5)24-30-23(38-31-24)19-32(16-10-2)26(34)37-28(6,7)8/h12-15,22H,9-11,16-19H2,1-8H3,(H,29,33).

What are the key properties of tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate?

tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate has a molecular weight of 532.68 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-(4-butoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 134345107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).