[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate

C40H54N2O4S — CID 15668144

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate (PubChem CID 15668144) has the molecular formula C40H54N2O4S and a molecular weight of 658.95 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate
• PubChem CID: 15668144
• Molecular Formula: C40H54N2O4S
• Molecular Weight: 658.95 g/mol
• Exact Mass: 658.38
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate
• SMILES: Cc1ccc(CC(C#N)(Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C40H54N2O4S/c1-30-19-21-32(22-20-30)27-39(28-41,26-31-13-7-4-8-14-31)37(43)46-36-25-33-23-24-40(36,38(33,2)3)29-47(44,45)42(34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4,7-8,13-14,19-22,33-36H,5-6,9-12,15-18,23-27,29H2,1-3H3/t33-,36-,39?,40-/m1/s1
• InChIKey: SAELHUPMPKXASA-SUKRBXAASA-N
• XLogP: 8.33
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.95
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate (CID 15668144) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate is Cc1ccc(CC(C#N)(Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate?

The InChIKey is SAELHUPMPKXASA-SUKRBXAASA-N. The full InChI is InChI=1S/C40H54N2O4S/c1-30-19-21-32(22-20-30)27-39(28-41,26-31-13-7-4-8-14-31)37(43)46-36-25-33-23-24-40(36,38(33,2)3)29-47(44,45)42(34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4,7-8,13-14,19-22,33-36H,5-6,9-12,15-18,23-27,29H2,1-3H3/t33-,36-,39?,40-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate has a molecular weight of 658.95 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyl-2-cyano-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 15668144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).