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

C30H43N3O5S — CID 23980922

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

(5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980922) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980922
• Molecular Formula: C30H43N3O5S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.29
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-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)NC4CCCCC4)C34CC[C@]2(C)S4)cc1
• InChI: InChI=1S/C30H43N3O5S/c1-3-38-22-14-12-21(13-15-22)31-26(35)23-24-28(37)33(18-8-5-9-19-34)25(30(24)17-16-29(23,2)39-30)27(36)32-20-10-6-4-7-11-20/h12-15,20,23-25,34H,3-11,16-19H2,1-2H3,(H,31,35)(H,32,36)/t23-,24+,25?,29+,30?/m1/s1
• InChIKey: SOPWDKABTDPKQZ-FIMFZRJSSA-N
• XLogP: 4.12
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	4.12
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-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980922) is (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-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)NC4CCCCC4)C34CC[C@]2(C)S4)cc1.

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

The InChIKey is SOPWDKABTDPKQZ-FIMFZRJSSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-3-38-22-14-12-21(13-15-22)31-26(35)23-24-28(37)33(18-8-5-9-19-34)25(30(24)17-16-29(23,2)39-30)27(36)32-20-10-6-4-7-11-20/h12-15,20,23-25,34H,3-11,16-19H2,1-2H3,(H,31,35)(H,32,36)/t23-,24+,25?,29+,30?/m1/s1.

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

(5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 557.76 g/mol, XLogP of 4.12, 11 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-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).