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

C23H38N2O5S — CID 23751646

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

ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751646) has the molecular formula C23H38N2O5S and a molecular weight of 454.63 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751646
• Molecular Formula: C23H38N2O5S
• Molecular Weight: 454.63 g/mol
• Exact Mass: 454.25
• IUPAC Name: ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCCNC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
• InChI: InChI=1S/C23H38N2O5S/c1-6-8-11-24-19(27)18-23-10-9-22(5,31-23)17(21(29)30-7-2)16(23)20(28)25(18)15(13-26)12-14(3)4/h14-18,26H,6-13H2,1-5H3,(H,24,27)/t15-,16+,17-,18?,22+,23?/m1/s1
• InChIKey: NYRHFQMLRKBVEU-SJIBRTGLSA-N
• XLogP: 2.35
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.63
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751646) is ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3.

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

The InChIKey is NYRHFQMLRKBVEU-SJIBRTGLSA-N. The full InChI is InChI=1S/C23H38N2O5S/c1-6-8-11-24-19(27)18-23-10-9-22(5,31-23)17(21(29)30-7-2)16(23)20(28)25(18)15(13-26)12-14(3)4/h14-18,26H,6-13H2,1-5H3,(H,24,27)/t15-,16+,17-,18?,22+,23?/m1/s1.

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

ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 454.63 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).