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

C26H38N4O4S — CID 23897078

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

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897078) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-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-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897078
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NC)[C@@H]4CCC23S4)cc1
• InChI: InChI=1S/C26H38N4O4S/c1-4-29(5-2)18-11-9-17(10-12-18)28-24(33)22-26-14-13-19(35-26)20(23(32)27-3)21(26)25(34)30(22)15-7-6-8-16-31/h9-12,19-22,31H,4-8,13-16H2,1-3H3,(H,27,32)(H,28,33)/t19-,20+,21-,22?,26?/m0/s1
• InChIKey: DLLABWGHPAURRT-ZWADRTAASA-N
• XLogP: 2.47
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-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-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897078) is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-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-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-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-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NC)[C@@H]4CCC23S4)cc1.

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

The InChIKey is DLLABWGHPAURRT-ZWADRTAASA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-4-29(5-2)18-11-9-17(10-12-18)28-24(33)22-26-14-13-19(35-26)20(23(32)27-3)21(26)25(34)30(22)15-7-6-8-16-31/h9-12,19-22,31H,4-8,13-16H2,1-3H3,(H,27,32)(H,28,33)/t19-,20+,21-,22?,26?/m0/s1.

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

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 502.68 g/mol, XLogP of 2.47, 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-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).