ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H37ClN2O5S — CID 23838727

About ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838727) has the molecular formula C28H37ClN2O5S and a molecular weight of 549.13 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838727
• Molecular Formula: C28H37ClN2O5S
• Molecular Weight: 549.13 g/mol
• Exact Mass: 548.21
• IUPAC Name: ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)c1ccccc1Cl
• InChI: InChI=1S/C28H37ClN2O5S/c1-6-13-30(19-12-10-9-11-18(19)29)26(34)24-28-17(5)14-21(37-28)22(27(35)36-8-3)23(28)25(33)31(24)20(15-32)16(4)7-2/h6,9-12,16-17,20-24,32H,1,7-8,13-15H2,2-5H3/t16-,17?,20-,21-,22+,23-,24?,28?/m0/s1
• InChIKey: WZRGYEUHHSWYTF-ZMIQIZGSSA-N
• XLogP: 4.17
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.13
LogP ≤ 5	4.17
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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838727) is ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)c1ccccc1Cl.

What is the InChIKey of ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is WZRGYEUHHSWYTF-ZMIQIZGSSA-N. The full InChI is InChI=1S/C28H37ClN2O5S/c1-6-13-30(19-12-10-9-11-18(19)29)26(34)24-28-17(5)14-21(37-28)22(27(35)36-8-3)23(28)25(33)31(24)20(15-32)16(4)7-2/h6,9-12,16-17,20-24,32H,1,7-8,13-15H2,2-5H3/t16-,17?,20-,21-,22+,23-,24?,28?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 549.13 g/mol, XLogP of 4.17, 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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).