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

C30H30N2O5S — CID 23838545

About ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-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-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838545) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-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-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838545
• Molecular Formula: C30H30N2O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.19
• IUPAC Name: ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-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)Nc3ccc4ccccc4c3)C23CC[C@H]1S3
• InChI: InChI=1S/C30H30N2O5S/c1-2-37-29(36)24-23-14-15-30(38-23)25(24)28(35)32(22(17-33)19-9-4-3-5-10-19)26(30)27(34)31-21-13-12-18-8-6-7-11-20(18)16-21/h3-13,16,22-26,33H,2,14-15,17H2,1H3,(H,31,34)/t22-,23-,24+,25+,26?,30?/m1/s1
• InChIKey: YCCWFJMDNCDHPJ-HWDKRKNSSA-N
• XLogP: 4.17
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-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-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838545) is ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-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-(naphthalen-2-ylcarbamoyl)-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-(naphthalen-2-ylcarbamoyl)-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)Nc3ccc4ccccc4c3)C23CC[C@H]1S3.

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

The InChIKey is YCCWFJMDNCDHPJ-HWDKRKNSSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-2-37-29(36)24-23-14-15-30(38-23)25(24)28(35)32(22(17-33)19-9-4-3-5-10-19)26(30)27(34)31-21-13-12-18-8-6-7-11-20(18)16-21/h3-13,16,22-26,33H,2,14-15,17H2,1H3,(H,31,34)/t22-,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-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-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 4.17, 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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).