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

C26H35N3O6S — CID 23780859

About ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780859) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23780859
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-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)c3ccccc3)C(C(=O)NCCN3CCOCC3)C23CC[C@H]1S3
• InChI: InChI=1S/C26H35N3O6S/c1-2-35-25(33)20-19-8-9-26(36-19)21(20)24(32)29(18(16-30)17-6-4-3-5-7-17)22(26)23(31)27-10-11-28-12-14-34-15-13-28/h3-7,18-22,30H,2,8-16H2,1H3,(H,27,31)/t18-,19-,20+,21+,22?,26?/m1/s1
• InChIKey: YUFGTYWNNOFKQI-DRTVZOMRSA-N
• XLogP: 0.82
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780859) is ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-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)c3ccccc3)C(C(=O)NCCN3CCOCC3)C23CC[C@H]1S3.

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

The InChIKey is YUFGTYWNNOFKQI-DRTVZOMRSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-2-35-25(33)20-19-8-9-26(36-19)21(20)24(32)29(18(16-30)17-6-4-3-5-7-17)22(26)23(31)27-10-11-28-12-14-34-15-13-28/h3-7,18-22,30H,2,8-16H2,1H3,(H,27,31)/t18-,19-,20+,21+,22?,26?/m1/s1.

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

ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).