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

C33H42N4O6 — CID 58726049

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

4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate (PubChem CID 58726049) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate.

Molecular Properties

• Compound Name: 4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
• PubChem CID: 58726049
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: 4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
• SMILES: CC(C)[C@]1(C)NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C33H42N4O6/c1-22(2)33(3)32(42)35-26(21-23-13-6-4-7-14-23)30(40)37-19-12-18-27(37)29(39)34-25(28(38)36-33)17-10-11-20-43-31(41)24-15-8-5-9-16-24/h4-9,13-16,22,25-27H,10-12,17-21H2,1-3H3,(H,34,39)(H,35,42)(H,36,38)/t25-,26?,27+,33-/m0/s1
• InChIKey: KUNQPAGRGHSPDE-FXAARSPNSA-N
• XLogP: 2.76
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	2.76
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-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate?

The IUPAC name of 4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate (CID 58726049) is 4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate.

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

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

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

The InChIKey is KUNQPAGRGHSPDE-FXAARSPNSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-22(2)33(3)32(42)35-26(21-23-13-6-4-7-14-23)30(40)37-19-12-18-27(37)29(39)34-25(28(38)36-33)17-10-11-20-43-31(41)24-15-8-5-9-16-24/h4-9,13-16,22,25-27H,10-12,17-21H2,1-3H3,(H,34,39)(H,35,42)(H,36,38)/t25-,26?,27+,33-/m0/s1.

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

4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate has a molecular weight of 590.72 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate is sourced from PubChem (CID 58726049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).