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

C34H50N2O4S — CID 10371049

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
SMILESCC[C@@](C#N)(Cc1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C34H50N2O4S/c1-4-33(24-35,23-26-14-8-5-9-15-26)31(37)40-30-22-27-20-21-34(30,32(27,2)3)25-41(38,39)36(28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5,8-9,14-15,27-30H,4,6-7,10-13,16-23,25H2,1-3H3/t27-,30-,33+,34-/m1/s1
InChIKeyBDAVFVYARXZLGE-UQCDNOBHSA-N
MW582.85 g/mol
LogP7.18
Rot. Bonds10

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate (PubChem CID 10371049) has the molecular formula C34H50N2O4S and a molecular weight of 582.85 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
PubChem CID10371049
Molecular FormulaC34H50N2O4S
Molecular Weight582.85 g/mol
Exact Mass582.35
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
SMILESCC[C@@](C#N)(Cc1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C34H50N2O4S/c1-4-33(24-35,23-26-14-8-5-9-15-26)31(37)40-30-22-27-20-21-34(30,32(27,2)3)25-41(38,39)36(28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5,8-9,14-15,27-30H,4,6-7,10-13,16-23,25H2,1-3H3/t27-,30-,33+,34-/m1/s1
InChIKeyBDAVFVYARXZLGE-UQCDNOBHSA-N
XLogP7.18
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.85
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-5-tert-butyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11563755
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061191
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate
CID 134884408
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 134884507
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-phenylpropanoate
CID 134925846
[1-(Dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 4961443
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250511
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250512
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250518
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250519
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate (CID 10371049) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate is CC[C@@](C#N)(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] (2S)-2-benzyl-2-cyanobutanoate?
The InChIKey is BDAVFVYARXZLGE-UQCDNOBHSA-N. The full InChI is InChI=1S/C34H50N2O4S/c1-4-33(24-35,23-26-14-8-5-9-15-26)31(37)40-30-22-27-20-21-34(30,32(27,2)3)25-41(38,39)36(28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5,8-9,14-15,27-30H,4,6-7,10-13,16-23,25H2,1-3H3/t27-,30-,33+,34-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate has a molecular weight of 582.85 g/mol, XLogP of 7.18, 10 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] (2S)-2-benzyl-2-cyanobutanoate is sourced from PubChem (CID 10371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).