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

C21H33BrN2O5S — CID 23894873

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

ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894873) has the molecular formula C21H33BrN2O5S and a molecular weight of 505.48 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894873
• Molecular Formula: C21H33BrN2O5S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 504.13
• IUPAC Name: ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@H]3SC12CC3Br
• InChI: InChI=1S/C21H33BrN2O5S/c1-3-5-6-9-23-18(26)17-21-12-13(22)16(30-21)14(20(28)29-4-2)15(21)19(27)24(17)10-7-8-11-25/h13-17,25H,3-12H2,1-2H3,(H,23,26)/t13?,14-,15-,16-,17?,21?/m0/s1
• InChIKey: JXOIXTLRMBTGJG-HKXKBOTHSA-N
• XLogP: 2.09
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	2.09
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-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894873) is ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@H]3SC12CC3Br.

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

The InChIKey is JXOIXTLRMBTGJG-HKXKBOTHSA-N. The full InChI is InChI=1S/C21H33BrN2O5S/c1-3-5-6-9-23-18(26)17-21-12-13(22)16(30-21)14(20(28)29-4-2)15(21)19(27)24(17)10-7-8-11-25/h13-17,25H,3-12H2,1-2H3,(H,23,26)/t13?,14-,15-,16-,17?,21?/m0/s1.

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

ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 2.09, 11 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-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).