(5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C21H34BrN3O4S — CID 23869773

About (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869773) has the molecular formula C21H34BrN3O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869773
• Molecular Formula: C21H34BrN3O4S
• Molecular Weight: 504.49 g/mol
• Exact Mass: 503.15
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3SC12CC3Br
• InChI: InChI=1S/C21H34BrN3O4S/c1-3-4-9-24-19(28)17-21-12-13(22)16(30-21)14(18(27)23-2)15(21)20(29)25(17)10-7-5-6-8-11-26/h13-17,26H,3-12H2,1-2H3,(H,23,27)(H,24,28)/t13?,14-,15-,16-,17?,21?/m0/s1
• InChIKey: ZZEWDTFLOAMPKE-HKXKBOTHSA-N
• XLogP: 1.67
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869773) is (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-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,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3SC12CC3Br.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ZZEWDTFLOAMPKE-HKXKBOTHSA-N. The full InChI is InChI=1S/C21H34BrN3O4S/c1-3-4-9-24-19(28)17-21-12-13(22)16(30-21)14(18(27)23-2)15(21)20(29)25(17)10-7-5-6-8-11-26/h13-17,26H,3-12H2,1-2H3,(H,23,27)(H,24,28)/t13?,14-,15-,16-,17?,21?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 504.49 g/mol, XLogP of 1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).