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

C22H27N5O5S — CID 23780776

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

ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780776) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23780776
• Molecular Formula: C22H27N5O5S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.17
• IUPAC Name: ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-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(CCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)S3
• InChI: InChI=1S/C22H27N5O5S/c1-3-32-20(31)16-15-19(30)26(10-11-28)17(22(15)9-8-21(16,2)33-22)18(29)23-12-27-14-7-5-4-6-13(14)24-25-27/h4-7,15-17,28H,3,8-12H2,1-2H3,(H,23,29)/t15-,16+,17?,21-,22?/m0/s1
• InChIKey: HGIOSMPIPNIBHY-MFMYMZDFSA-N
• XLogP: 0.54
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780776) is ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-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(CCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)S3.

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

The InChIKey is HGIOSMPIPNIBHY-MFMYMZDFSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-3-32-20(31)16-15-19(30)26(10-11-28)17(22(15)9-8-21(16,2)33-22)18(29)23-12-27-14-7-5-4-6-13(14)24-25-27/h4-7,15-17,28H,3,8-12H2,1-2H3,(H,23,29)/t15-,16+,17?,21-,22?/m0/s1.

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

ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).