ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H36N2O5S — CID 23866747

About ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866747) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23866747
• Molecular Formula: C34H36N2O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.23
• IUPAC Name: ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H36N2O5S/c1-3-18-35(25-15-14-23-12-8-9-13-24(23)20-25)32(39)30-34-17-16-27(42-34)28(33(40)41-4-2)29(34)31(38)36(30)26(21-37)19-22-10-6-5-7-11-22/h3,5-15,20,26-30,37H,1,4,16-19,21H2,2H3/t26-,27+,28-,29+,30?,34?/m1/s1
• InChIKey: UQZFWNRUQNLXNR-RUSRRYBASA-N
• XLogP: 4.62
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866747) is ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3)c1ccc2ccccc2c1.

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

The InChIKey is UQZFWNRUQNLXNR-RUSRRYBASA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-3-18-35(25-15-14-23-12-8-9-13-24(23)20-25)32(39)30-34-17-16-27(42-34)28(33(40)41-4-2)29(34)31(38)36(30)26(21-37)19-22-10-6-5-7-11-22/h3,5-15,20,26-30,37H,1,4,16-19,21H2,2H3/t26-,27+,28-,29+,30?,34?/m1/s1.

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

ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 584.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).