ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H30BrClN2O5S — CID 23751969

About ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751969) has the molecular formula C24H30BrClN2O5S and a molecular weight of 573.94 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751969
• Molecular Formula: C24H30BrClN2O5S
• Molecular Weight: 573.94 g/mol
• Exact Mass: 572.07
• IUPAC Name: ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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(CCCCCO)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C24H30BrClN2O5S/c1-3-33-23(32)16-17-22(31)28(10-5-4-6-11-29)20(24(17)12-14(25)19(16)34-24)21(30)27-18-13(2)8-7-9-15(18)26/h7-9,14,16-17,19-20,29H,3-6,10-12H2,1-2H3,(H,27,30)/t14?,16-,17-,19-,20?,24?/m0/s1
• InChIKey: PNYWEAWAPJIQAM-VIGYURINSA-N
• XLogP: 3.78
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751969) is ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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(CCCCCO)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1S3.

What is the InChIKey of ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PNYWEAWAPJIQAM-VIGYURINSA-N. The full InChI is InChI=1S/C24H30BrClN2O5S/c1-3-33-23(32)16-17-22(31)28(10-5-4-6-11-29)20(24(17)12-14(25)19(16)34-24)21(30)27-18-13(2)8-7-9-15(18)26/h7-9,14,16-17,19-20,29H,3-6,10-12H2,1-2H3,(H,27,30)/t14?,16-,17-,19-,20?,24?/m0/s1.

What are the key properties of ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 573.94 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).