[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C39H54N2O6S — CID 11061404

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C39H54N2O6S/c1-38(2)31-23-24-39(38,28-48(44,45)41(32-19-11-5-12-20-32)33-21-13-6-14-22-33)35(26-31)47-36(42)34(25-29-15-7-3-8-16-29)40-37(43)46-27-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-35H,5-6,11-14,19-28H2,1-2H3,(H,40,43)/t31-,34-,35-,39-/m0/s1
InChIKeyPWSZRVJUOWCEHJ-YKIHUXOMSA-N
MW678.94 g/mol
LogP7.56
Rot. Bonds12

About [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11061404) has the molecular formula C39H54N2O6S and a molecular weight of 678.94 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11061404
Molecular FormulaC39H54N2O6S
Molecular Weight678.94 g/mol
Exact Mass678.37
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C39H54N2O6S/c1-38(2)31-23-24-39(38,28-48(44,45)41(32-19-11-5-12-20-32)33-21-13-6-14-22-33)35(26-31)47-36(42)34(25-29-15-7-3-8-16-29)40-37(43)46-27-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-35H,5-6,11-14,19-28H2,1-2H3,(H,40,43)/t31-,34-,35-,39-/m0/s1
InChIKeyPWSZRVJUOWCEHJ-YKIHUXOMSA-N
XLogP7.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-phenylpropanoate
CID 134917088
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-phenylpropanoate
CID 134917089
[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 134972679
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-fluorophenyl)-2-formamido-3-hydroxypropanoate
CID 177452821
benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 68549017
benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 141320160
3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
CID 170438810
3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
CID 170438813
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-5-phenylpentanoate
CID 10919488
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
CID 10930803
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 10985056
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 11006716

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 11061404) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PWSZRVJUOWCEHJ-YKIHUXOMSA-N. The full InChI is InChI=1S/C39H54N2O6S/c1-38(2)31-23-24-39(38,28-48(44,45)41(32-19-11-5-12-20-32)33-21-13-6-14-22-33)35(26-31)47-36(42)34(25-29-15-7-3-8-16-29)40-37(43)46-27-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-35H,5-6,11-14,19-28H2,1-2H3,(H,40,43)/t31-,34-,35-,39-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 678.94 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11061404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).