tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate

C29H38N4O6 — CID 167437371

About tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate (PubChem CID 167437371) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate
• PubChem CID: 167437371
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate
• SMILES: CN(C)C(=O)c1noc(COc2ccc(C(C)(C)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)cc2)n1
• InChI: InChI=1S/C29H38N4O6/c1-28(2,3)38-27(35)30-17-8-18-36-22-13-9-20(10-14-22)29(4,5)21-11-15-23(16-12-21)37-19-24-31-25(32-39-24)26(34)33(6)7/h9-16H,8,17-19H2,1-7H3,(H,30,35)
• InChIKey: VAKDBHKIUMZHKN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.97
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-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate (CID 167437371) is tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate is CN(C)C(=O)c1noc(COc2ccc(C(C)(C)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)cc2)n1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The InChIKey is VAKDBHKIUMZHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-28(2,3)38-27(35)30-17-8-18-36-22-13-9-20(10-14-22)29(4,5)21-11-15-23(16-12-21)37-19-24-31-25(32-39-24)26(34)33(6)7/h9-16H,8,17-19H2,1-7H3,(H,30,35).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[[3-(dimethylcarbamoyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate is sourced from PubChem (CID 167437371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).