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

C47H62N2O7S — CID 11051056

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C47H62N2O7S/c1-46(2)38-28-29-47(46,34-57(52,53)49(39-20-12-6-13-21-39)40-22-14-7-15-23-40)43(31-38)56-44(50)42(30-35-16-8-4-9-17-35)48(32-36-24-26-41(54-3)27-25-36)45(51)55-33-37-18-10-5-11-19-37/h4-5,8-11,16-19,24-27,38-40,42-43H,6-7,12-15,20-23,28-34H2,1-3H3/t38-,42+,43-,47-/m1/s1
InChIKeyXKLCKXYBXXWYLO-DBPVJJTQSA-N
MW799.09 g/mol
LogP9.48
Rot. Bonds15

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate (PubChem CID 11051056) has the molecular formula C47H62N2O7S and a molecular weight of 799.09 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
PubChem CID11051056
Molecular FormulaC47H62N2O7S
Molecular Weight799.09 g/mol
Exact Mass798.43
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C47H62N2O7S/c1-46(2)38-28-29-47(46,34-57(52,53)49(39-20-12-6-13-21-39)40-22-14-7-15-23-40)43(31-38)56-44(50)42(30-35-16-8-4-9-17-35)48(32-36-24-26-41(54-3)27-25-36)45(51)55-33-37-18-10-5-11-19-37/h4-5,8-11,16-19,24-27,38-40,42-43H,6-7,12-15,20-23,28-34H2,1-3H3/t38-,42+,43-,47-/m1/s1
InChIKeyXKLCKXYBXXWYLO-DBPVJJTQSA-N
XLogP9.48
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.09
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate
CID 134871786
[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate
CID 134871787
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920522
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920523
[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920524
[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920562
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
CID 10875905
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
CID 10930803
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 10952065
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10952625
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 11050794
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11061404

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-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate (CID 11051056) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate is COc1ccc(CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate?
The InChIKey is XKLCKXYBXXWYLO-DBPVJJTQSA-N. The full InChI is InChI=1S/C47H62N2O7S/c1-46(2)38-28-29-47(46,34-57(52,53)49(39-20-12-6-13-21-39)40-22-14-7-15-23-40)43(31-38)56-44(50)42(30-35-16-8-4-9-17-35)48(32-36-24-26-41(54-3)27-25-36)45(51)55-33-37-18-10-5-11-19-37/h4-5,8-11,16-19,24-27,38-40,42-43H,6-7,12-15,20-23,28-34H2,1-3H3/t38-,42+,43-,47-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate has a molecular weight of 799.09 g/mol, XLogP of 9.48, 15 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11051056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).