[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate

C31H48N2O4S — CID 11082131

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C2
InChIInChI=1S/C31H48N2O4S/c1-30(2)24-18-19-31(30,28(21-24)37-29(34)27(32)20-23-12-6-3-7-13-23)22-38(35,36)33(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-28H,4-5,8-11,14-22,32H2,1-2H3/t24-,27-,28-,31-/m0/s1
InChIKeyMEEUAEQGPCIYHW-GGCIBVLUSA-N
MW544.80 g/mol
LogP5.59
Rot. Bonds9

About [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 11082131) has the molecular formula C31H48N2O4S and a molecular weight of 544.80 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID11082131
Molecular FormulaC31H48N2O4S
Molecular Weight544.80 g/mol
Exact Mass544.33
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C2
InChIInChI=1S/C31H48N2O4S/c1-30(2)24-18-19-31(30,28(21-24)37-29(34)27(32)20-23-12-6-3-7-13-23)22-38(35,36)33(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-28H,4-5,8-11,14-22,32H2,1-2H3/t24-,27-,28-,31-/m0/s1
InChIKeyMEEUAEQGPCIYHW-GGCIBVLUSA-N
XLogP5.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2,3-dibromopropanoate
CID 11093293
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
CID 177492510
[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 51006496
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 10950453
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-4-methylpent-2-enoate
CID 10413391
[(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] (2R)-2-cyano-2-propan-2-ylpent-4-enoate
CID 10347435
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylate
CID 11520058
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135507704

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate (CID 11082131) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C2.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is MEEUAEQGPCIYHW-GGCIBVLUSA-N. The full InChI is InChI=1S/C31H48N2O4S/c1-30(2)24-18-19-31(30,28(21-24)37-29(34)27(32)20-23-12-6-3-7-13-23)22-38(35,36)33(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-28H,4-5,8-11,14-22,32H2,1-2H3/t24-,27-,28-,31-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 544.80 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 11082131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).