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

C27H35NO4S — CID 102472943

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate
SMILESC[C@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C27H35NO4S/c1-20(28-18-21-10-6-4-7-11-21)16-25(29)32-24-17-22-14-15-27(24,26(22,2)3)19-33(30,31)23-12-8-5-9-13-23/h4-13,20,22,24,28H,14-19H2,1-3H3/t20-,22-,24-,27-/m1/s1
InChIKeyZSHFNTRAWNHBKY-FCOWVFLDSA-N
MW469.65 g/mol
LogP4.77
Rot. Bonds9

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

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate (PubChem CID 102472943) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate
PubChem CID102472943
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate
SMILESC[C@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C27H35NO4S/c1-20(28-18-21-10-6-4-7-11-21)16-25(29)32-24-17-22-14-15-27(24,26(22,2)3)19-33(30,31)23-12-8-5-9-13-23/h4-13,20,22,24,28H,14-19H2,1-3H3/t20-,22-,24-,27-/m1/s1
InChIKeyZSHFNTRAWNHBKY-FCOWVFLDSA-N
XLogP4.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate
CID 10838827
[(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
[(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-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate
CID 101211226
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(benzylamino)pent-4-enoate
CID 101211227
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoate
CID 102299737
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 102299740
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate
CID 102472938
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate
CID 102472939
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate
CID 102472940

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate (CID 102472943) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate is 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 [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate?
The InChIKey is ZSHFNTRAWNHBKY-FCOWVFLDSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-20(28-18-21-10-6-4-7-11-21)16-25(29)32-24-17-22-14-15-27(24,26(22,2)3)19-33(30,31)23-12-8-5-9-13-23/h4-13,20,22,24,28H,14-19H2,1-3H3/t20-,22-,24-,27-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate has a molecular weight of 469.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)butanoate is sourced from PubChem (CID 102472943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).