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

C20H31BrN2O5S — CID 23838690

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

ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838690) has the molecular formula C20H31BrN2O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838690
• Molecular Formula: C20H31BrN2O5S
• Molecular Weight: 491.45 g/mol
• Exact Mass: 490.11
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCCCNC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C20H31BrN2O5S/c1-4-6-7-8-22-17(25)16-20-9-12(21)15(29-20)13(19(27)28-5-2)14(20)18(26)23(16)11(3)10-24/h11-16,24H,4-10H2,1-3H3,(H,22,25)/t11-,12?,13-,14+,15-,16?,20?/m1/s1
• InChIKey: HRGMPERMPCURAI-VZNMPJSFSA-N
• XLogP: 1.70
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	1.70
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,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838690) is ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCCNC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br.

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

The InChIKey is HRGMPERMPCURAI-VZNMPJSFSA-N. The full InChI is InChI=1S/C20H31BrN2O5S/c1-4-6-7-8-22-17(25)16-20-9-12(21)15(29-20)13(19(27)28-5-2)14(20)18(26)23(16)11(3)10-24/h11-16,24H,4-10H2,1-3H3,(H,22,25)/t11-,12?,13-,14+,15-,16?,20?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 491.45 g/mol, XLogP of 1.70, 9 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-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).