[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate

C35H56N2O4S — CID 11758289

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate (PubChem CID 11758289) has the molecular formula C35H56N2O4S and a molecular weight of 600.91 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate
• PubChem CID: 11758289
• Molecular Formula: C35H56N2O4S
• Molecular Weight: 600.91 g/mol
• Exact Mass: 600.40
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate
• SMILES: CC(C)[C@@](CN)(Cc1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C35H56N2O4S/c1-26(2)34(24-36,23-27-14-8-5-9-15-27)32(38)41-31-22-28-20-21-35(31,33(28,3)4)25-42(39,40)37(29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5,8-9,14-15,26,28-31H,6-7,10-13,16-25,36H2,1-4H3/t28-,31-,34+,35-/m1/s1
• InChIKey: VPIYOXKJASXWCY-SFAHPMTESA-N
• XLogP: 6.87
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.91
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
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] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate (CID 11758289) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate.

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

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate is CC(C)[C@@](CN)(Cc1ccccc1)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-(aminomethyl)-2-benzyl-3-methylbutanoate?

The InChIKey is VPIYOXKJASXWCY-SFAHPMTESA-N. The full InChI is InChI=1S/C35H56N2O4S/c1-26(2)34(24-36,23-27-14-8-5-9-15-27)32(38)41-31-22-28-20-21-35(31,33(28,3)4)25-42(39,40)37(29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5,8-9,14-15,26,28-31H,6-7,10-13,16-25,36H2,1-4H3/t28-,31-,34+,35-/m1/s1.

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate has a molecular weight of 600.91 g/mol, XLogP of 6.87, 11 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-(aminomethyl)-2-benzyl-3-methylbutanoate is sourced from PubChem (CID 11758289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).