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

C22H26BrN5O5S — CID 23751951

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

ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751951) has the molecular formula C22H26BrN5O5S and a molecular weight of 552.45 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751951
• Molecular Formula: C22H26BrN5O5S
• Molecular Weight: 552.45 g/mol
• Exact Mass: 551.08
• IUPAC Name: ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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([C@H](C)CO)C(C(=O)NCn3nnc4ccccc43)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C22H26BrN5O5S/c1-3-33-21(32)15-16-20(31)28(11(2)9-29)18(22(16)8-12(23)17(15)34-22)19(30)24-10-27-14-7-5-4-6-13(14)25-26-27/h4-7,11-12,15-18,29H,3,8-10H2,1-2H3,(H,24,30)/t11-,12?,15+,16+,17+,18?,22?/m1/s1
• InChIKey: YAAMOTZZSKODFC-QSQSBWFJSA-N
• XLogP: 0.91
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.45
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751951) is ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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([C@H](C)CO)C(C(=O)NCn3nnc4ccccc43)C23CC(Br)[C@@H]1S3.

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

The InChIKey is YAAMOTZZSKODFC-QSQSBWFJSA-N. The full InChI is InChI=1S/C22H26BrN5O5S/c1-3-33-21(32)15-16-20(31)28(11(2)9-29)18(22(16)8-12(23)17(15)34-22)19(30)24-10-27-14-7-5-4-6-13(14)25-26-27/h4-7,11-12,15-18,29H,3,8-10H2,1-2H3,(H,24,30)/t11-,12?,15+,16+,17+,18?,22?/m1/s1.

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

ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 552.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).