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

C28H40N4O6S — CID 23783315

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783315) has the molecular formula C28H40N4O6S and a molecular weight of 560.72 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783315
• Molecular Formula: C28H40N4O6S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.27
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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]3CCC4(S3)C(C(=O)NCCN3CCOCC3)N(CCCCO)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C28H40N4O6S/c1-2-38-20-7-5-19(6-8-20)30-25(34)22-21-9-10-28(39-21)23(22)27(36)32(12-3-4-16-33)24(28)26(35)29-11-13-31-14-17-37-18-15-31/h5-8,21-24,33H,2-4,9-18H2,1H3,(H,29,35)(H,30,34)/t21-,22+,23-,24?,28?/m0/s1
• InChIKey: VVMUBEJOAHXNAW-NZJGDCIOSA-N
• XLogP: 1.34
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	1.34
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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783315) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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]3CCC4(S3)C(C(=O)NCCN3CCOCC3)N(CCCCO)C(=O)[C@H]24)cc1.

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

The InChIKey is VVMUBEJOAHXNAW-NZJGDCIOSA-N. The full InChI is InChI=1S/C28H40N4O6S/c1-2-38-20-7-5-19(6-8-20)30-25(34)22-21-9-10-28(39-21)23(22)27(36)32(12-3-4-16-33)24(28)26(35)29-11-13-31-14-17-37-18-15-31/h5-8,21-24,33H,2-4,9-18H2,1H3,(H,29,35)(H,30,34)/t21-,22+,23-,24?,28?/m0/s1.

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 560.72 g/mol, XLogP of 1.34, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 23783315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).