ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H35BrN2O5S — CID 23950696

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

ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950696) has the molecular formula C26H35BrN2O5S and a molecular weight of 567.55 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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: ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950696
• Molecular Formula: C26H35BrN2O5S
• Molecular Weight: 567.55 g/mol
• Exact Mass: 566.15
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C26H35BrN2O5S/c1-6-34-25(33)19-20-24(32)29(16(12-30)9-13(2)3)22(26(20)11-17(27)21(19)35-26)23(31)28-18-10-14(4)7-8-15(18)5/h7-8,10,13,16-17,19-22,30H,6,9,11-12H2,1-5H3,(H,28,31)/t16-,17?,19-,20+,21-,22?,26?/m1/s1
• InChIKey: SYRLLJOKFBTMSX-VVASSHFGSA-N
• XLogP: 3.68
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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 ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950696) is ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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 ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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 ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.

What is the InChIKey of ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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 SYRLLJOKFBTMSX-VVASSHFGSA-N. The full InChI is InChI=1S/C26H35BrN2O5S/c1-6-34-25(33)19-20-24(32)29(16(12-30)9-13(2)3)22(26(20)11-17(27)21(19)35-26)23(31)28-18-10-14(4)7-8-15(18)5/h7-8,10,13,16-17,19-22,30H,6,9,11-12H2,1-5H3,(H,28,31)/t16-,17?,19-,20+,21-,22?,26?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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 567.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-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 23950696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).