4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate

C37H42N4O6 — CID 58726080

About 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate

4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate (PubChem CID 58726080) has the molecular formula C37H42N4O6 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate.

Molecular Properties

• Compound Name: 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
• PubChem CID: 58726080
• Molecular Formula: C37H42N4O6
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.31
• IUPAC Name: 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
• SMILES: C[C@]1(Cc2ccccc2)NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C37H42N4O6/c1-37(25-27-16-7-3-8-17-27)36(46)39-30(24-26-14-5-2-6-15-26)34(44)41-22-13-21-31(41)33(43)38-29(32(42)40-37)20-11-12-23-47-35(45)28-18-9-4-10-19-28/h2-10,14-19,29-31H,11-13,20-25H2,1H3,(H,38,43)(H,39,46)(H,40,42)/t29-,30?,31+,37+/m0/s1
• InChIKey: OPVSZAFMFKPOHF-JHOFXJAWSA-N
• XLogP: 3.35
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate?

The IUPAC name of 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate (CID 58726080) is 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate.

What is the SMILES notation for 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate?

The canonical SMILES for 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate is C[C@]1(Cc2ccccc2)NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC1=O.

What is the InChIKey of 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate?

The InChIKey is OPVSZAFMFKPOHF-JHOFXJAWSA-N. The full InChI is InChI=1S/C37H42N4O6/c1-37(25-27-16-7-3-8-17-27)36(46)39-30(24-26-14-5-2-6-15-26)34(44)41-22-13-21-31(41)33(43)38-29(32(42)40-37)20-11-12-23-47-35(45)28-18-9-4-10-19-28/h2-10,14-19,29-31H,11-13,20-25H2,1H3,(H,38,43)(H,39,46)(H,40,42)/t29-,30?,31+,37+/m0/s1.

What are the key properties of 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate?

4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate has a molecular weight of 638.77 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate is sourced from PubChem (CID 58726080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).