2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide

C38H44N4O5 — CID 110074101

About 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide

2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 110074101) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 110074101
• Molecular Formula: C38H44N4O5
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.33
• IUPAC Name: 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide
• SMILES: O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C38H44N4O5/c43-35(39-30-14-16-32(17-15-30)47-31-12-5-2-6-13-31)27-42-22-18-33-29(26-42)11-7-8-19-38(20-23-46-24-21-38)37(45)41-34(36(44)40-33)25-28-9-3-1-4-10-28/h1-10,12-17,29,33-34H,11,18-27H2,(H,39,43)(H,40,44)(H,41,45)/b8-7+/t29-,33+,34-/m0/s1
• InChIKey: XCLNTWKCJWZRMD-LLNDTAKCSA-N
• XLogP: 5.10
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide (CID 110074101) is 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide is O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide?

The InChIKey is XCLNTWKCJWZRMD-LLNDTAKCSA-N. The full InChI is InChI=1S/C38H44N4O5/c43-35(39-30-14-16-32(17-15-30)47-31-12-5-2-6-13-31)27-42-22-18-33-29(26-42)11-7-8-19-38(20-23-46-24-21-38)37(45)41-34(36(44)40-33)25-28-9-3-1-4-10-28/h1-10,12-17,29,33-34H,11,18-27H2,(H,39,43)(H,40,44)(H,41,45)/b8-7+/t29-,33+,34-/m0/s1.

What are the key properties of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide?

2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 636.79 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 110074101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).