benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

C31H34N4O5 — CID 11613592

About benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate (PubChem CID 11613592) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
• PubChem CID: 11613592
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
• SMILES: NCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
• InChI: InChI=1S/C31H34N4O5/c32-19-8-7-13-27(33-31(37)39-22-25-11-5-2-6-12-25)29(36)30-34-28(40-35-30)21-24-14-16-26(17-15-24)38-20-18-23-9-3-1-4-10-23/h1-6,9-12,14-17,27H,7-8,13,18-22,32H2,(H,33,37)
• InChIKey: VYXQZBSQSKQRJB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 129.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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 benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate (CID 11613592) is benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate is NCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1.

What is the InChIKey of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

The InChIKey is VYXQZBSQSKQRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c32-19-8-7-13-27(33-31(37)39-22-25-11-5-2-6-12-25)29(36)30-34-28(40-35-30)21-24-14-16-26(17-15-24)38-20-18-23-9-3-1-4-10-23/h1-6,9-12,14-17,27H,7-8,13,18-22,32H2,(H,33,37).

What are the key properties of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 11613592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).