(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H32BrN3O5S — CID 23925646

About (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925646) has the molecular formula C28H32BrN3O5S and a molecular weight of 602.55 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925646
• Molecular Formula: C28H32BrN3O5S
• Molecular Weight: 602.55 g/mol
• Exact Mass: 601.12
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCO)C(C(=O)Nc4c(C)cccc4C)C34CC(Br)[C@@H]2S4)cc1
• InChI: InChI=1S/C28H32BrN3O5S/c1-4-37-18-10-8-17(9-11-18)30-25(34)20-21-27(36)32(12-13-33)24(28(21)14-19(29)23(20)38-28)26(35)31-22-15(2)6-5-7-16(22)3/h5-11,19-21,23-24,33H,4,12-14H2,1-3H3,(H,30,34)(H,31,35)/t19?,20-,21-,23-,24?,28?/m0/s1
• InChIKey: OZAMTBPLZRLYKS-WYGDPNIXSA-N
• XLogP: 3.74
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
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 (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925646) is (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCO)C(C(=O)Nc4c(C)cccc4C)C34CC(Br)[C@@H]2S4)cc1.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is OZAMTBPLZRLYKS-WYGDPNIXSA-N. The full InChI is InChI=1S/C28H32BrN3O5S/c1-4-37-18-10-8-17(9-11-18)30-25(34)20-21-27(36)32(12-13-33)24(28(21)14-19(29)23(20)38-28)26(35)31-22-15(2)6-5-7-16(22)3/h5-11,19-21,23-24,33H,4,12-14H2,1-3H3,(H,30,34)(H,31,35)/t19?,20-,21-,23-,24?,28?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 602.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).