prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H34BrClN2O5S — CID 23923675

About prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923675) has the molecular formula C28H34BrClN2O5S and a molecular weight of 626.01 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23923675
• Molecular Formula: C28H34BrClN2O5S
• Molecular Weight: 626.01 g/mol
• Exact Mass: 624.11
• IUPAC Name: prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C28H34BrClN2O5S/c1-5-11-31(20-10-8-7-9-19(20)30)26(35)24-28-14-18(29)23(38-28)21(27(36)37-12-6-2)22(28)25(34)32(24)17(15-33)13-16(3)4/h5-10,16-18,21-24,33H,1-2,11-15H2,3-4H3/t17-,18?,21+,22+,23+,24?,28?/m1/s1
• InChIKey: DUYHMLNQNACVTL-PUASAVRISA-N
• XLogP: 4.46
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.01
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923675) is prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1S3.

What is the InChIKey of prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DUYHMLNQNACVTL-PUASAVRISA-N. The full InChI is InChI=1S/C28H34BrClN2O5S/c1-5-11-31(20-10-8-7-9-19(20)30)26(35)24-28-14-18(29)23(38-28)21(27(36)37-12-6-2)22(28)25(34)32(24)17(15-33)13-16(3)4/h5-10,16-18,21-24,33H,1-2,11-15H2,3-4H3/t17-,18?,21+,22+,23+,24?,28?/m1/s1.

What are the key properties of prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 626.01 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).