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

C23H36N2O5S — CID 25089211

About ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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,7R)-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089211) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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,7R)-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25089211
• Molecular Formula: C23H36N2O5S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.23
• IUPAC Name: ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3
• InChI: InChI=1S/C23H36N2O5S/c1-4-30-22(29)17-16-10-11-23(31-16)18(17)21(28)25(15(12-26)13(2)3)19(23)20(27)24-14-8-6-5-7-9-14/h13-19,26H,4-12H2,1-3H3,(H,24,27)/t15-,16+,17-,18-,19?,23?/m0/s1
• InChIKey: PVBAQKKGBOELTA-VCEOFDFXSA-N
• XLogP: 2.11
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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,7R)-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089211) is ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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,7R)-2-(cyclohexylcarbamoyl)-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,7R)-2-(cyclohexylcarbamoyl)-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3.

What is the InChIKey of ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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 PVBAQKKGBOELTA-VCEOFDFXSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-4-30-22(29)17-16-10-11-23(31-16)18(17)21(28)25(15(12-26)13(2)3)19(23)20(27)24-14-8-6-5-7-9-14/h13-19,26H,4-12H2,1-3H3,(H,24,27)/t15-,16+,17-,18-,19?,23?/m0/s1.

What are the key properties of ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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,7R)-2-(cyclohexylcarbamoyl)-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 452.62 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-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 25089211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).