[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

C29H42N2O4S — CID 4308523

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 4308523) has the molecular formula C29H42N2O4S and a molecular weight of 514.73 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
• PubChem CID: 4308523
• Molecular Formula: C29H42N2O4S
• Molecular Weight: 514.73 g/mol
• Exact Mass: 514.29
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)C1
• InChI: InChI=1S/C29H42N2O4S/c1-28(2)15-22-16-29(3,19-28)20-31(22)26(33)17-35-27(34)23-13-9-10-14-24(23)36-18-25(32)30-21-11-7-5-4-6-8-12-21/h9-10,13-14,21-22H,4-8,11-12,15-20H2,1-3H3,(H,30,32)
• InChIKey: QDUKONDVKVWBLI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?

The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (CID 4308523) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.

What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?

The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)C1.

What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?

The InChIKey is QDUKONDVKVWBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4S/c1-28(2)15-22-16-29(3,19-28)20-31(22)26(33)17-35-27(34)23-13-9-10-14-24(23)36-18-25(32)30-21-11-7-5-4-6-8-12-21/h9-10,13-14,21-22H,4-8,11-12,15-20H2,1-3H3,(H,30,32).

What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 514.73 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 4308523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).