[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate

C36H56N2O6S2 — CID 12061199

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 12061199) has the molecular formula C36H56N2O6S2 and a molecular weight of 676.99 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
• PubChem CID: 12061199
• Molecular Formula: C36H56N2O6S2
• Molecular Weight: 676.99 g/mol
• Exact Mass: 676.36
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
• SMILES: C=CC(C)(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C36H56N2O6S2/c1-7-34(3,4)32(37-46(42,43)30-20-18-26(2)19-21-30)33(39)44-31-24-27-22-23-36(31,35(27,5)6)25-45(40,41)38(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h7,18-21,27-29,31-32,37H,1,8-17,22-25H2,2-6H3/t27-,31-,32-,36-/m1/s1
• InChIKey: ZILVDJWEQXPRLF-CGJDKJMMSA-N
• XLogP: 6.89
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.99
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (CID 12061199) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate.

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

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is C=CC(C)(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C.

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

The InChIKey is ZILVDJWEQXPRLF-CGJDKJMMSA-N. The full InChI is InChI=1S/C36H56N2O6S2/c1-7-34(3,4)32(37-46(42,43)30-20-18-26(2)19-21-30)33(39)44-31-24-27-22-23-36(31,35(27,5)6)25-45(40,41)38(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h7,18-21,27-29,31-32,37H,1,8-17,22-25H2,2-6H3/t27-,31-,32-,36-/m1/s1.

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 676.99 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 12061199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).