[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate

C31H43NO4S — CID 102472942

IUPAC[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate
SMILESCC(C)(C)C[C@@H](CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C31H43NO4S/c1-29(2,3)20-25(32-21-23-12-8-6-9-13-23)19-28(33)36-27-18-24-16-17-31(27,30(24,4)5)22-37(34,35)26-14-10-7-11-15-26/h6-15,24-25,27,32H,16-22H2,1-5H3/t24-,25+,27-,31-/m0/s1
InChIKeySLRMYIJAWGXHTI-UUKVNIOTSA-N
MW525.76 g/mol
LogP6.18
Rot. Bonds10

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate (PubChem CID 102472942) has the molecular formula C31H43NO4S and a molecular weight of 525.76 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate
PubChem CID102472942
Molecular FormulaC31H43NO4S
Molecular Weight525.76 g/mol
Exact Mass525.29
IUPAC Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate
SMILESCC(C)(C)C[C@@H](CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C31H43NO4S/c1-29(2,3)20-25(32-21-23-12-8-6-9-13-23)19-28(33)36-27-18-24-16-17-31(27,30(24,4)5)22-37(34,35)26-14-10-7-11-15-26/h6-15,24-25,27,32H,16-22H2,1-5H3/t24-,25+,27-,31-/m0/s1
InChIKeySLRMYIJAWGXHTI-UUKVNIOTSA-N
XLogP6.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate with MolForge

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Related Compounds

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate
CID 46849005
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-benzylbutanoate
CID 10348341
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 10483178
ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate
CID 10838827
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-5-phenylpentanoate
CID 10919488
[(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] (2R)-2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 11758289
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate
CID 25023308
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate
CID 25023367
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
CID 46849006
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(R)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate
CID 46849158
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
CID 46849159

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate?
The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate (CID 102472942) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate?
The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate is CC(C)(C)C[C@@H](CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1.
What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate?
The InChIKey is SLRMYIJAWGXHTI-UUKVNIOTSA-N. The full InChI is InChI=1S/C31H43NO4S/c1-29(2,3)20-25(32-21-23-12-8-6-9-13-23)19-28(33)36-27-18-24-16-17-31(27,30(24,4)5)22-37(34,35)26-14-10-7-11-15-26/h6-15,24-25,27,32H,16-22H2,1-5H3/t24-,25+,27-,31-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate?
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate has a molecular weight of 525.76 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate is sourced from PubChem (CID 102472942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).