ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H43BrN2O5S — CID 23751954

About ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751954) has the molecular formula C26H43BrN2O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751954
• Molecular Formula: C26H43BrN2O5S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 574.21
• IUPAC Name: ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C26H43BrN2O5S/c1-9-14(3)16(12-30)29-20(21(31)28-25(7,8)13-24(4,5)6)26-11-15(27)19(35-26)17(18(26)22(29)32)23(33)34-10-2/h14-20,30H,9-13H2,1-8H3,(H,28,31)/t14-,15?,16-,17-,18-,19-,20?,26?/m0/s1
• InChIKey: DNQBISCWWQGCJL-ZCCBOZCNSA-N
• XLogP: 3.75
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751954) is ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1S3.

What is the InChIKey of ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DNQBISCWWQGCJL-ZCCBOZCNSA-N. The full InChI is InChI=1S/C26H43BrN2O5S/c1-9-14(3)16(12-30)29-20(21(31)28-25(7,8)13-24(4,5)6)26-11-15(27)19(35-26)17(18(26)22(29)32)23(33)34-10-2/h14-20,30H,9-13H2,1-8H3,(H,28,31)/t14-,15?,16-,17-,18-,19-,20?,26?/m0/s1.

What are the key properties of ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 575.61 g/mol, XLogP of 3.75, 9 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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).