(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H44N4O6S — CID 23841828

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841828) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841828
• Molecular Formula: C30H44N4O6S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)NCCN4CCOCC4)C34S[C@@H]2CC4C)cc1
• InChI: InChI=1S/C30H44N4O6S/c1-3-40-22-9-7-21(8-10-22)32-27(36)24-23-19-20(2)30(41-23)25(24)29(38)34(12-5-4-6-16-35)26(30)28(37)31-11-13-33-14-17-39-18-15-33/h7-10,20,23-26,35H,3-6,11-19H2,1-2H3,(H,31,37)(H,32,36)/t20?,23-,24+,25+,26?,30?/m1/s1
• InChIKey: BAMFPCFYWNDINR-DWMONZCPSA-N
• XLogP: 1.97
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841828) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)NCCN4CCOCC4)C34S[C@@H]2CC4C)cc1.

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

The InChIKey is BAMFPCFYWNDINR-DWMONZCPSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-3-40-22-9-7-21(8-10-22)32-27(36)24-23-19-20(2)30(41-23)25(24)29(38)34(12-5-4-6-16-35)26(30)28(37)31-11-13-33-14-17-39-18-15-33/h7-10,20,23-26,35H,3-6,11-19H2,1-2H3,(H,31,37)(H,32,36)/t20?,23-,24+,25+,26?,30?/m1/s1.

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

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 588.77 g/mol, XLogP of 1.97, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).