[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate

C41H54N2O4S — CID 10952493

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate (PubChem CID 10952493) has the molecular formula C41H54N2O4S and a molecular weight of 670.96 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate
• PubChem CID: 10952493
• Molecular Formula: C41H54N2O4S
• Molecular Weight: 670.96 g/mol
• Exact Mass: 670.38
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C#N)(C/C=C/c1ccccc1)Cc1ccccc1)C2
• InChI: InChI=1S/C41H54N2O4S/c1-39(2)34-25-27-41(39,31-48(45,46)43(35-21-11-5-12-22-35)36-23-13-6-14-24-36)37(28-34)47-38(44)40(30-42,29-33-18-9-4-10-19-33)26-15-20-32-16-7-3-8-17-32/h3-4,7-10,15-20,34-37H,5-6,11-14,21-29,31H2,1-2H3/b20-15+/t34-,37-,40-,41-/m1/s1
• InChIKey: YDUAZMDDCCVNGR-KHMNIGNVSA-N
• XLogP: 8.88
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.96
LogP ≤ 5	8.88
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] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate (CID 10952493) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C#N)(C/C=C/c1ccccc1)Cc1ccccc1)C2.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate?

The InChIKey is YDUAZMDDCCVNGR-KHMNIGNVSA-N. The full InChI is InChI=1S/C41H54N2O4S/c1-39(2)34-25-27-41(39,31-48(45,46)43(35-21-11-5-12-22-35)36-23-13-6-14-24-36)37(28-34)47-38(44)40(30-42,29-33-18-9-4-10-19-33)26-15-20-32-16-7-3-8-17-32/h3-4,7-10,15-20,34-37H,5-6,11-14,21-29,31H2,1-2H3/b20-15+/t34-,37-,40-,41-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate has a molecular weight of 670.96 g/mol, XLogP of 8.88, 12 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] (E,2R)-2-benzyl-2-cyano-5-phenylpent-4-enoate is sourced from PubChem (CID 10952493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).