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

C22H36N2O5S — CID 25082093

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

ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25082093) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25082093
• Molecular Formula: C22H36N2O5S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.23
• IUPAC Name: ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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@@H](C)CC)C(C(=O)NC(C)(C)C)C23CC[C@H]1S3
• InChI: InChI=1S/C22H36N2O5S/c1-7-12(3)13(11-25)24-17(18(26)23-21(4,5)6)22-10-9-14(30-22)15(16(22)19(24)27)20(28)29-8-2/h12-17,25H,7-11H2,1-6H3,(H,23,26)/t12-,13-,14+,15-,16-,17?,22?/m0/s1
• InChIKey: IABQBWYJZSFXSM-KOWZPMSOSA-N
• XLogP: 1.96
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25082093) is ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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@@H](C)CC)C(C(=O)NC(C)(C)C)C23CC[C@H]1S3.

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

The InChIKey is IABQBWYJZSFXSM-KOWZPMSOSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-7-12(3)13(11-25)24-17(18(26)23-21(4,5)6)22-10-9-14(30-22)15(16(22)19(24)27)20(28)29-8-2/h12-17,25H,7-11H2,1-6H3,(H,23,26)/t12-,13-,14+,15-,16-,17?,22?/m0/s1.

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

ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 440.61 g/mol, XLogP of 1.96, 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-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25082093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).