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

C28H37NO4S — CID 102472940

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate
SMILESCC[C@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C28H37NO4S/c1-4-23(29-19-21-11-7-5-8-12-21)18-26(30)33-25-17-22-15-16-28(25,27(22,2)3)20-34(31,32)24-13-9-6-10-14-24/h5-14,22-23,25,29H,4,15-20H2,1-3H3/t22-,23-,25-,28-/m1/s1
InChIKeyFLMLXCVSPZIRAK-QMHRWYJISA-N
MW483.67 g/mol
LogP5.16
Rot. Bonds10

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

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate (PubChem CID 102472940) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate
PubChem CID102472940
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate
SMILESCC[C@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
InChIInChI=1S/C28H37NO4S/c1-4-23(29-19-21-11-7-5-8-12-21)18-26(30)33-25-17-22-15-16-28(25,27(22,2)3)20-34(31,32)24-13-9-6-10-14-24/h5-14,22-23,25,29H,4,15-20H2,1-3H3/t22-,23-,25-,28-/m1/s1
InChIKeyFLMLXCVSPZIRAK-QMHRWYJISA-N
XLogP5.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 55.16
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
[(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
[(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

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)pentanoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate (CID 102472940) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate is CC[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)pentanoate?
The InChIKey is FLMLXCVSPZIRAK-QMHRWYJISA-N. The full InChI is InChI=1S/C28H37NO4S/c1-4-23(29-19-21-11-7-5-8-12-21)18-26(30)33-25-17-22-15-16-28(25,27(22,2)3)20-34(31,32)24-13-9-6-10-14-24/h5-14,22-23,25,29H,4,15-20H2,1-3H3/t22-,23-,25-,28-/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)pentanoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate has a molecular weight of 483.67 g/mol, XLogP of 5.16, 10 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)pentanoate is sourced from PubChem (CID 102472940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).