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

C34H42N6O4 — CID 133066449

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

2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (PubChem CID 133066449) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
• PubChem CID: 133066449
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
• SMILES: Cc1nc2ccc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(C/C=C/C[C@@H]4C3)CCOCC5)cc2[nH]1
• InChI: InChI=1S/C34H42N6O4/c1-23-35-28-11-10-26(20-29(28)36-23)37-31(41)22-40-16-12-27-25(21-40)9-5-6-13-34(14-17-44-18-15-34)33(43)39-30(32(42)38-27)19-24-7-3-2-4-8-24/h2-8,10-11,20,25,27,30H,9,12-19,21-22H2,1H3,(H,35,36)(H,37,41)(H,38,42)(H,39,43)/b6-5+/t25-,27+,30-/m1/s1
• InChIKey: ZXTRKMVNAUEULO-QPWBISMESA-N
• XLogP: 3.49
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
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-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?

The IUPAC name of 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (CID 133066449) is 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.

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

The canonical SMILES for 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is Cc1nc2ccc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(C/C=C/C[C@@H]4C3)CCOCC5)cc2[nH]1.

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

The InChIKey is ZXTRKMVNAUEULO-QPWBISMESA-N. The full InChI is InChI=1S/C34H42N6O4/c1-23-35-28-11-10-26(20-29(28)36-23)37-31(41)22-40-16-12-27-25(21-40)9-5-6-13-34(14-17-44-18-15-34)33(43)39-30(32(42)38-27)19-24-7-3-2-4-8-24/h2-8,10-11,20,25,27,30H,9,12-19,21-22H2,1H3,(H,35,36)(H,37,41)(H,38,42)(H,39,43)/b6-5+/t25-,27+,30-/m1/s1.

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

2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide has a molecular weight of 598.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is sourced from PubChem (CID 133066449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).