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

C28H32ClN3O4S — CID 23754320

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

(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754320) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754320
• Molecular Formula: C28H32ClN3O4S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.18
• IUPAC Name: (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-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(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
• InChI: InChI=1S/C28H32ClN3O4S/c1-27-14-15-28(37-27)22(21(27)24(34)30-19-8-4-2-5-9-19)26(36)32(16-6-3-7-17-33)23(28)25(35)31-20-12-10-18(29)11-13-20/h2,4-5,8-13,21-23,33H,3,6-7,14-17H2,1H3,(H,30,34)(H,31,35)/t21-,22-,23?,27+,28?/m0/s1
• InChIKey: XWUAQNAHMGERLO-VUEAGESLSA-N
• XLogP: 4.56
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	4.56
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)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754320) is (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-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(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1.

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

The InChIKey is XWUAQNAHMGERLO-VUEAGESLSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-27-14-15-28(37-27)22(21(27)24(34)30-19-8-4-2-5-9-19)26(36)32(16-6-3-7-17-33)23(28)25(35)31-20-12-10-18(29)11-13-20/h2,4-5,8-13,21-23,33H,3,6-7,14-17H2,1H3,(H,30,34)(H,31,35)/t21-,22-,23?,27+,28?/m0/s1.

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

(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 542.10 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).