(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H32ClN3O4S — CID 23953896

About (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953896) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-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-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953896
• Molecular Formula: C28H32ClN3O4S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.18
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C28H32ClN3O4S/c1-16-8-6-11-19(29)23(16)31-26(35)24-28-17(2)14-20(37-28)21(22(28)27(36)32(24)12-7-13-33)25(34)30-15-18-9-4-3-5-10-18/h3-6,8-11,17,20-22,24,33H,7,12-15H2,1-2H3,(H,30,34)(H,31,35)/t17?,20-,21+,22+,24?,28?/m1/s1
• InChIKey: MOWVSSGUAQBWII-VMESVEAXSA-N
• XLogP: 3.62
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-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-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953896) is (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-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-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-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-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(Cl)c1NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is MOWVSSGUAQBWII-VMESVEAXSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-16-8-6-11-19(29)23(16)31-26(35)24-28-17(2)14-20(37-28)21(22(28)27(36)32(24)12-7-13-33)25(34)30-15-18-9-4-3-5-10-18/h3-6,8-11,17,20-22,24,33H,7,12-15H2,1-2H3,(H,30,34)(H,31,35)/t17?,20-,21+,22+,24?,28?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 542.10 g/mol, XLogP of 3.62, 8 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-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).