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

C27H39N3O5S — CID 23869233

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

(5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869233) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869233
• Molecular Formula: C27H39N3O5S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.26
• IUPAC Name: (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(C)CCC12S3
• InChI: InChI=1S/C27H39N3O5S/c1-4-6-15-28-24(33)22-27-14-13-26(3,36-27)20(21(27)25(34)30(22)16-7-8-17-31)23(32)29-18-9-11-19(12-10-18)35-5-2/h9-12,20-22,31H,4-8,13-17H2,1-3H3,(H,28,33)(H,29,32)/t20-,21+,22?,26+,27?/m1/s1
• InChIKey: ZWXPROQXQRPKMU-REHOWLNLSA-N
• XLogP: 3.19
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869233) is (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(C)CCC12S3.

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

The InChIKey is ZWXPROQXQRPKMU-REHOWLNLSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-4-6-15-28-24(33)22-27-14-13-26(3,36-27)20(21(27)25(34)30(22)16-7-8-17-31)23(32)29-18-9-11-19(12-10-18)35-5-2/h9-12,20-22,31H,4-8,13-17H2,1-3H3,(H,28,33)(H,29,32)/t20-,21+,22?,26+,27?/m1/s1.

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

(5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 517.69 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).