(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H39N3O4S — CID 23953447

About (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953447) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953447
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C27H39N3O4S/c1-3-4-14-28-25(33)23-27-18(2)17-20(35-27)21(24(32)29-19-12-8-7-9-13-19)22(27)26(34)30(23)15-10-5-6-11-16-31/h7-9,12-13,18,20-23,31H,3-6,10-11,14-17H2,1-2H3,(H,28,33)(H,29,32)/t18?,20-,21+,22-,23?,27?/m0/s1
• InChIKey: UEUCEWVYBRFERI-PJFOBNMESA-N
• XLogP: 3.43
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	3.43
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,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953447) is (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-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,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UEUCEWVYBRFERI-PJFOBNMESA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-3-4-14-28-25(33)23-27-18(2)17-20(35-27)21(24(32)29-19-12-8-7-9-13-19)22(27)26(34)30(23)15-10-5-6-11-16-31/h7-9,12-13,18,20-23,31H,3-6,10-11,14-17H2,1-2H3,(H,28,33)(H,29,32)/t18?,20-,21+,22-,23?,27?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 501.69 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).