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

C31H39N3O6S — CID 23783294

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783294) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783294
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(S3)C(C(=O)Nc3ccc(OC)cc3)N(CCCCCCO)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C31H39N3O6S/c1-3-40-23-14-10-20(11-15-23)32-28(36)25-24-16-17-31(41-24)26(25)30(38)34(18-6-4-5-7-19-35)27(31)29(37)33-21-8-12-22(39-2)13-9-21/h8-15,24-27,35H,3-7,16-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,25+,26-,27?,31?/m0/s1
• InChIKey: RLJNJMFXMZCKOO-GPLSKNBYSA-N
• XLogP: 4.32
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783294) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(S3)C(C(=O)Nc3ccc(OC)cc3)N(CCCCCCO)C(=O)[C@H]24)cc1.

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

The InChIKey is RLJNJMFXMZCKOO-GPLSKNBYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-3-40-23-14-10-20(11-15-23)32-28(36)25-24-16-17-31(41-24)26(25)30(38)34(18-6-4-5-7-19-35)27(31)29(37)33-21-8-12-22(39-2)13-9-21/h8-15,24-27,35H,3-7,16-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,25+,26-,27?,31?/m0/s1.

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 581.74 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).