ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H33BrN2O5S — CID 23781080

About ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781080) has the molecular formula C22H33BrN2O5S and a molecular weight of 517.49 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781080
• Molecular Formula: C22H33BrN2O5S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 516.13
• IUPAC Name: ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC3CCCCC3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C22H33BrN2O5S/c1-2-30-21(29)15-16-20(28)25(10-6-7-11-26)18(22(16)12-14(23)17(15)31-22)19(27)24-13-8-4-3-5-9-13/h13-18,26H,2-12H2,1H3,(H,24,27)/t14?,15-,16-,17-,18?,22?/m0/s1
• InChIKey: PUAHHTMQNOQBMC-DWIMKLOGSA-N
• XLogP: 2.24
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	2.24
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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781080) is ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC3CCCCC3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PUAHHTMQNOQBMC-DWIMKLOGSA-N. The full InChI is InChI=1S/C22H33BrN2O5S/c1-2-30-21(29)15-16-20(28)25(10-6-7-11-26)18(22(16)12-14(23)17(15)31-22)19(27)24-13-8-4-3-5-9-13/h13-18,26H,2-12H2,1H3,(H,24,27)/t14?,15-,16-,17-,18?,22?/m0/s1.

What are the key properties of ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 517.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).