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

C21H33BrN2O5S — CID 23838702

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

ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838702) has the molecular formula C21H33BrN2O5S and a molecular weight of 505.48 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838702
• Molecular Formula: C21H33BrN2O5S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 504.13
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C21H33BrN2O5S/c1-7-29-19(28)13-14-18(27)24(12(9-25)10(2)3)16(17(26)23-20(4,5)6)21(14)8-11(22)15(13)30-21/h10-16,25H,7-9H2,1-6H3,(H,23,26)/t11?,12-,13+,14-,15+,16?,21?/m0/s1
• InChIKey: OLHPXKDGJHDCSQ-SJBLLQTDSA-N
• XLogP: 1.95
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	1.95
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,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838702) is ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@H]13.

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

The InChIKey is OLHPXKDGJHDCSQ-SJBLLQTDSA-N. The full InChI is InChI=1S/C21H33BrN2O5S/c1-7-29-19(28)13-14-18(27)24(12(9-25)10(2)3)16(17(26)23-20(4,5)6)21(14)8-11(22)15(13)30-21/h10-16,25H,7-9H2,1-6H3,(H,23,26)/t11?,12-,13+,14-,15+,16?,21?/m0/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).