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

C30H36ClN3O4S — CID 23869496

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

(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869496) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869496
• Molecular Formula: C30H36ClN3O4S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.21
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C[C@]12CCC3(S1)C(C(=O)Nc1ccc(Cl)cc1)N(CCCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H36ClN3O4S/c1-29-15-16-30(39-29)24(23(29)26(36)32-19-20-9-5-4-6-10-20)28(38)34(17-7-2-3-8-18-35)25(30)27(37)33-22-13-11-21(31)12-14-22/h4-6,9-14,23-25,35H,2-3,7-8,15-19H2,1H3,(H,32,36)(H,33,37)/t23-,24-,25?,29+,30?/m0/s1
• InChIKey: UWCAPJGRDRSFNR-JHEDDYHUSA-N
• XLogP: 4.63
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869496) is (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@]12CCC3(S1)C(C(=O)Nc1ccc(Cl)cc1)N(CCCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NCc1ccccc1.

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

The InChIKey is UWCAPJGRDRSFNR-JHEDDYHUSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-29-15-16-30(39-29)24(23(29)26(36)32-19-20-9-5-4-6-10-20)28(38)34(17-7-2-3-8-18-35)25(30)27(37)33-22-13-11-21(31)12-14-22/h4-6,9-14,23-25,35H,2-3,7-8,15-19H2,1H3,(H,32,36)(H,33,37)/t23-,24-,25?,29+,30?/m0/s1.

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

(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 570.16 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).