(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C29H39N3O6 — CID 58107293

About (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58107293) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58107293
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC1(C)CC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C29H39N3O6/c1-29(2)17-24(34)20(12-7-4-8-14-23(33)25-18-38-25)30-26(35)22-13-9-15-32(22)27(36)21(31-28(29)37)16-19-10-5-3-6-11-19/h3,5-6,10-11,20-22,25H,4,7-9,12-18H2,1-2H3,(H,30,35)(H,31,37)/t20-,21-,22+,25?/m0/s1
• InChIKey: BLRAWKHMVVGKJA-SVKILVKPSA-N
• XLogP: 2.11
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58107293) is (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC1(C)CC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is BLRAWKHMVVGKJA-SVKILVKPSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-29(2)17-24(34)20(12-7-4-8-14-23(33)25-18-38-25)30-26(35)22-13-9-15-32(22)27(36)21(31-28(29)37)16-19-10-5-3-6-11-19/h3,5-6,10-11,20-22,25H,4,7-9,12-18H2,1-2H3,(H,30,35)(H,31,37)/t20-,21-,22+,25?/m0/s1.

What are the key properties of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 525.65 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,10-triazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58107293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).