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

C34H44N4O5 — CID 110074001

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 110074001) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 110074001
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@H]3C2)CCOCC4)cc1
• InChI: InChI=1S/C34H44N4O5/c1-2-43-28-13-11-27(12-14-28)35-31(39)24-38-19-15-29-26(23-38)10-6-7-16-34(17-20-42-21-18-34)33(41)37-30(32(40)36-29)22-25-8-4-3-5-9-25/h3-9,11-14,26,29-30H,2,10,15-24H2,1H3,(H,35,39)(H,36,40)(H,37,41)/b7-6+/t26-,29+,30+/m0/s1
• InChIKey: VXTGZTOQEMCGPK-YFXVNVFXSA-N
• XLogP: 3.70
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.70
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,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide (CID 110074001) is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@H]3C2)CCOCC4)cc1.

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

The InChIKey is VXTGZTOQEMCGPK-YFXVNVFXSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-2-43-28-13-11-27(12-14-28)35-31(39)24-38-19-15-29-26(23-38)10-6-7-16-34(17-20-42-21-18-34)33(41)37-30(32(40)36-29)22-25-8-4-3-5-9-25/h3-9,11-14,26,29-30H,2,10,15-24H2,1H3,(H,35,39)(H,36,40)(H,37,41)/b7-6+/t26-,29+,30+/m0/s1.

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 588.75 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 110074001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).