(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H33N3O4S — CID 23897425

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

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897425) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897425
• Molecular Formula: C28H33N3O4S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.22
• IUPAC Name: (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@H]4CCC23S4)c1
• InChI: InChI=1S/C28H33N3O4S/c1-17-10-11-18(2)20(16-17)30-26(34)24-28-13-12-21(36-28)22(25(33)29-19-8-4-3-5-9-19)23(28)27(35)31(24)14-6-7-15-32/h3-5,8-11,16,21-24,32H,6-7,12-15H2,1-2H3,(H,29,33)(H,30,34)/t21-,22+,23+,24?,28?/m1/s1
• InChIKey: QTEOKGLKTIODGG-TVRQESNRSA-N
• XLogP: 3.74
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897425) is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1ccc(C)c(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@H]4CCC23S4)c1.

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

The InChIKey is QTEOKGLKTIODGG-TVRQESNRSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-17-10-11-18(2)20(16-17)30-26(34)24-28-13-12-21(36-28)22(25(33)29-19-8-4-3-5-9-19)23(28)27(35)31(24)14-6-7-15-32/h3-5,8-11,16,21-24,32H,6-7,12-15H2,1-2H3,(H,29,33)(H,30,34)/t21-,22+,23+,24?,28?/m1/s1.

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

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).