2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

C28H40N2O8S2 — CID 5232085

About 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 5232085) has the molecular formula C28H40N2O8S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 5232085
• Molecular Formula: C28H40N2O8S2
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: CC12CC(C)(CC(C)(C(=O)OCCSSCCOC(=O)C3(C)CC4(C)CC(C)(C3)C(=O)NC4=O)C1)C(=O)NC2=O
• InChI: InChI=1S/C28H40N2O8S2/c1-23-11-24(2,18(32)29-17(23)31)14-27(5,13-23)21(35)37-7-9-39-40-10-8-38-22(36)28(6)15-25(3)12-26(4,16-28)20(34)30-19(25)33/h7-16H2,1-6H3,(H,29,31,32)(H,30,33,34)
• InChIKey: QVHBBUCAMKXCIH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 5232085) is 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is CC12CC(C)(CC(C)(C(=O)OCCSSCCOC(=O)C3(C)CC4(C)CC(C)(C3)C(=O)NC4=O)C1)C(=O)NC2=O.

What is the InChIKey of 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is QVHBBUCAMKXCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O8S2/c1-23-11-24(2,18(32)29-17(23)31)14-27(5,13-23)21(35)37-7-9-39-40-10-8-38-22(36)28(6)15-25(3)12-26(4,16-28)20(34)30-19(25)33/h7-16H2,1-6H3,(H,29,31,32)(H,30,33,34).

What are the key properties of 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?

2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 596.77 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 5232085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).