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

C27H31N3O4S — CID 23897242

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

(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897242) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-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-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897242
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2N(CCO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@H]4CCC23S4)c1
• InChI: InChI=1S/C27H31N3O4S/c1-16-8-9-17(2)19(14-16)29-25(33)23-27-11-10-20(35-27)21(22(27)26(34)30(23)12-13-31)24(32)28-15-18-6-4-3-5-7-18/h3-9,14,20-23,31H,10-13,15H2,1-2H3,(H,28,32)(H,29,33)/t20-,21+,22+,23?,27?/m1/s1
• InChIKey: JYXOQPAWNSOEIU-SAFCFDRRSA-N
• XLogP: 2.64
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	2.64
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-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-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-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897242) is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-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-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-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-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1ccc(C)c(NC(=O)C2N(CCO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@H]4CCC23S4)c1.

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

The InChIKey is JYXOQPAWNSOEIU-SAFCFDRRSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-16-8-9-17(2)19(14-16)29-25(33)23-27-11-10-20(35-27)21(22(27)26(34)30(23)12-13-31)24(32)28-15-18-6-4-3-5-7-18/h3-9,14,20-23,31H,10-13,15H2,1-2H3,(H,28,32)(H,29,33)/t20-,21+,22+,23?,27?/m1/s1.

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

(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 493.63 g/mol, XLogP of 2.64, 7 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-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).