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

C23H30BrN3O4S — CID 23897658

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

(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897658) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897658
• Molecular Formula: C23H30BrN3O4S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 523.11
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3c(C)cccc3C)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C23H30BrN3O4S/c1-4-8-25-20(29)15-16-22(31)27(9-10-28)19(23(16)11-14(24)18(15)32-23)21(30)26-17-12(2)6-5-7-13(17)3/h5-7,14-16,18-19,28H,4,8-11H2,1-3H3,(H,25,29)(H,26,30)/t14?,15-,16-,18-,19?,23?/m0/s1
• InChIKey: BBPRVOOXIGYKGP-IQWWAQGPSA-N
• XLogP: 2.23
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897658) is (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-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)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3c(C)cccc3C)C23CC(Br)[C@@H]1S3.

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

The InChIKey is BBPRVOOXIGYKGP-IQWWAQGPSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-4-8-25-20(29)15-16-22(31)27(9-10-28)19(23(16)11-14(24)18(15)32-23)21(30)26-17-12(2)6-5-7-13(17)3/h5-7,14-16,18-19,28H,4,8-11H2,1-3H3,(H,25,29)(H,26,30)/t14?,15-,16-,18-,19?,23?/m0/s1.

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

(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 524.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).