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

C31H38BrN3O6S — CID 23925719

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

(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925719) has the molecular formula C31H38BrN3O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925719
• Molecular Formula: C31H38BrN3O6S
• Molecular Weight: 660.63 g/mol
• Exact Mass: 659.17
• IUPAC Name: (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCCO)C(C(=O)Nc4ccc(OC)cc4)C34CC(Br)[C@@H]2S4)cc1
• InChI: InChI=1S/C31H38BrN3O6S/c1-3-41-22-14-10-19(11-15-22)33-28(37)24-25-30(39)35(16-6-4-5-7-17-36)27(31(25)18-23(32)26(24)42-31)29(38)34-20-8-12-21(40-2)13-9-20/h8-15,23-27,36H,3-7,16-18H2,1-2H3,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1
• InChIKey: NXSBSNSWJHYFPW-QZLWTHPZSA-N
• XLogP: 4.69
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925719) is (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-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-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCCO)C(C(=O)Nc4ccc(OC)cc4)C34CC(Br)[C@@H]2S4)cc1.

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

The InChIKey is NXSBSNSWJHYFPW-QZLWTHPZSA-N. The full InChI is InChI=1S/C31H38BrN3O6S/c1-3-41-22-14-10-19(11-15-22)33-28(37)24-25-30(39)35(16-6-4-5-7-17-36)27(31(25)18-23(32)26(24)42-31)29(38)34-20-8-12-21(40-2)13-9-20/h8-15,23-27,36H,3-7,16-18H2,1-2H3,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1.

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

(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 660.63 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).