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

C34H52N2O4S — CID 101211226

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate (PubChem CID 101211226) has the molecular formula C34H52N2O4S and a molecular weight of 584.87 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate
• PubChem CID: 101211226
• Molecular Formula: C34H52N2O4S
• Molecular Weight: 584.87 g/mol
• Exact Mass: 584.36
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate
• SMILES: C=CC[C@@H](NCc1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C34H52N2O4S/c1-4-14-30(35-24-26-15-8-5-9-16-26)32(37)40-31-23-27-21-22-34(31,33(27,2)3)25-41(38,39)36(28-17-10-6-11-18-28)29-19-12-7-13-20-29/h4-5,8-9,15-16,27-31,35H,1,6-7,10-14,17-25H2,2-3H3/t27-,30-,31-,34-/m1/s1
• InChIKey: MPEVMBOABGTFQH-CIBJAQMISA-N
• XLogP: 6.76
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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] (2R)-2-(benzylamino)pent-4-enoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate (CID 101211226) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate.

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

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate is C=CC[C@@H](NCc1ccccc1)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] (2R)-2-(benzylamino)pent-4-enoate?

The InChIKey is MPEVMBOABGTFQH-CIBJAQMISA-N. The full InChI is InChI=1S/C34H52N2O4S/c1-4-14-30(35-24-26-15-8-5-9-16-26)32(37)40-31-23-27-21-22-34(31,33(27,2)3)25-41(38,39)36(28-17-10-6-11-18-28)29-19-12-7-13-20-29/h4-5,8-9,15-16,27-31,35H,1,6-7,10-14,17-25H2,2-3H3/t27-,30-,31-,34-/m1/s1.

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate has a molecular weight of 584.87 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 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] (2R)-2-(benzylamino)pent-4-enoate is sourced from PubChem (CID 101211226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).