6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione

C29H46N2O6 — CID 163013675

About 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione

6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione (PubChem CID 163013675) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione.

Molecular Properties

• Compound Name: 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• PubChem CID: 163013675
• Molecular Formula: C29H46N2O6
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.34
• IUPAC Name: 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• SMILES: CCC(C)C1C(=O)OC(CCCCCC(C)O)CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C29H46N2O6/c1-6-19(2)26-29(36)37-23(16-12-7-9-13-20(3)32)18-25(33)21(4)27(34)30-24(28(35)31(26)5)17-22-14-10-8-11-15-22/h8,10-11,14-15,19-21,23-26,32-33H,6-7,9,12-13,16-18H2,1-5H3,(H,30,34)
• InChIKey: FYFLUENRPAAKQH-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.23
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 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

The IUPAC name of 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione (CID 163013675) is 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione.

What is the SMILES notation for 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

The canonical SMILES for 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione is CCC(C)C1C(=O)OC(CCCCCC(C)O)CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

The InChIKey is FYFLUENRPAAKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-6-19(2)26-29(36)37-23(16-12-7-9-13-20(3)32)18-25(33)21(4)27(34)30-24(28(35)31(26)5)17-22-14-10-8-11-15-22/h8,10-11,14-15,19-21,23-26,32-33H,6-7,9,12-13,16-18H2,1-5H3,(H,30,34).

What are the key properties of 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione has a molecular weight of 518.70 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione is sourced from PubChem (CID 163013675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).