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

C29H43N3O5S — CID 23783728

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783728) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-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-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783728
• Molecular Formula: C29H43N3O5S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.29
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C29H43N3O5S/c1-4-6-8-15-30-27(35)25-29-19(3)18-22(38-29)23(24(29)28(36)32(25)16-9-7-10-17-33)26(34)31-20-11-13-21(14-12-20)37-5-2/h11-14,19,22-25,33H,4-10,15-18H2,1-3H3,(H,30,35)(H,31,34)/t19?,22-,23+,24-,25?,29?/m0/s1
• InChIKey: MNMBVJDEHIOCAW-BXODGKEHSA-N
• XLogP: 3.83
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	3.83
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)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-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-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783728) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-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-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-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-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3CC(C)C12S3.

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

The InChIKey is MNMBVJDEHIOCAW-BXODGKEHSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-4-6-8-15-30-27(35)25-29-19(3)18-22(38-29)23(24(29)28(36)32(25)16-9-7-10-17-33)26(34)31-20-11-13-21(14-12-20)37-5-2/h11-14,19,22-25,33H,4-10,15-18H2,1-3H3,(H,30,35)(H,31,34)/t19?,22-,23+,24-,25?,29?/m0/s1.

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 545.75 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).