[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

C38H50N2O5S — CID 101456623

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 101456623) has the molecular formula C38H50N2O5S and a molecular weight of 646.89 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
• PubChem CID: 101456623
• Molecular Formula: C38H50N2O5S
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.34
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C1=NO[C@H](c3ccccc3)[C@H]1c1ccccc1)C2
• InChI: InChI=1S/C38H50N2O5S/c1-37(2)29-23-24-38(37,26-46(42,43)40(30-19-11-5-12-20-30)31-21-13-6-14-22-31)32(25-29)44-36(41)34-33(27-15-7-3-8-16-27)35(45-39-34)28-17-9-4-10-18-28/h3-4,7-10,15-18,29-33,35H,5-6,11-14,19-26H2,1-2H3/t29-,32-,33+,35-,38-/m1/s1
• InChIKey: ACRDZVANADLYFC-MXEUNQIXSA-N
• XLogP: 7.93
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 101456623) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C1=NO[C@H](c3ccccc3)[C@H]1c1ccccc1)C2.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

The InChIKey is ACRDZVANADLYFC-MXEUNQIXSA-N. The full InChI is InChI=1S/C38H50N2O5S/c1-37(2)29-23-24-38(37,26-46(42,43)40(30-19-11-5-12-20-30)31-21-13-6-14-22-31)32(25-29)44-36(41)34-33(27-15-7-3-8-16-27)35(45-39-34)28-17-9-4-10-18-28/h3-4,7-10,15-18,29-33,35H,5-6,11-14,19-26H2,1-2H3/t29-,32-,33+,35-,38-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 646.89 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 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] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 101456623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).