(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H38BrN3O5S — CID 23981643

About (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981643) has the molecular formula C27H38BrN3O5S and a molecular weight of 596.59 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981643
• Molecular Formula: C27H38BrN3O5S
• Molecular Weight: 596.59 g/mol
• Exact Mass: 595.17
• IUPAC Name: (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C27H38BrN3O5S/c1-3-5-6-13-29-25(34)23-27-16-19(28)22(37-27)20(21(27)26(35)31(23)14-7-8-15-32)24(33)30-17-9-11-18(12-10-17)36-4-2/h9-12,19-23,32H,3-8,13-16H2,1-2H3,(H,29,34)(H,30,33)/t19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: XPMJKGFONCBLTC-HSUZDRLVSA-N
• XLogP: 3.57
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981643) is (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3SC12CC3Br.

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

The InChIKey is XPMJKGFONCBLTC-HSUZDRLVSA-N. The full InChI is InChI=1S/C27H38BrN3O5S/c1-3-5-6-13-29-25(34)23-27-16-19(28)22(37-27)20(21(27)26(35)31(23)14-7-8-15-32)24(33)30-17-9-11-18(12-10-17)36-4-2/h9-12,19-23,32H,3-8,13-16H2,1-2H3,(H,29,34)(H,30,33)/t19?,20-,21+,22-,23?,27?/m1/s1.

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

(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 596.59 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).