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

C34H41NO4S — CID 25023367

IUPAC[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C[C@H](CCc1ccccc1)NCc1ccccc1)C2
InChIInChI=1S/C34H41NO4S/c1-33(2)28-20-21-34(33,25-40(37,38)30-16-10-5-11-17-30)31(22-28)39-32(36)23-29(19-18-26-12-6-3-7-13-26)35-24-27-14-8-4-9-15-27/h3-17,28-29,31,35H,18-25H2,1-2H3/t28-,29-,31-,34-/m0/s1
InChIKeyWYVGHBDNMLHALQ-LCHPUTOESA-N
MW559.77 g/mol
LogP6.38
Rot. Bonds12

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

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate (PubChem CID 25023367) has the molecular formula C34H41NO4S and a molecular weight of 559.77 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate
PubChem CID25023367
Molecular FormulaC34H41NO4S
Molecular Weight559.77 g/mol
Exact Mass559.28
IUPAC Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C[C@H](CCc1ccccc1)NCc1ccccc1)C2
InChIInChI=1S/C34H41NO4S/c1-33(2)28-20-21-34(33,25-40(37,38)30-16-10-5-11-17-30)31(22-28)39-32(36)23-29(19-18-26-12-6-3-7-13-26)35-24-27-14-8-4-9-15-27/h3-17,28-29,31,35H,18-25H2,1-2H3/t28-,29-,31-,34-/m0/s1
InChIKeyWYVGHBDNMLHALQ-LCHPUTOESA-N
XLogP6.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 56.38
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
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
CID 10076795
[(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-phenylpentanoate
CID 10348342
[(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
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(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] (2S)-3-amino-2-methyl-2-phenylpropanoate
CID 11757484
[(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

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-phenylpentanoate?
The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate (CID 25023367) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate?
The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C[C@H](CCc1ccccc1)NCc1ccccc1)C2.
What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate?
The InChIKey is WYVGHBDNMLHALQ-LCHPUTOESA-N. The full InChI is InChI=1S/C34H41NO4S/c1-33(2)28-20-21-34(33,25-40(37,38)30-16-10-5-11-17-30)31(22-28)39-32(36)23-29(19-18-26-12-6-3-7-13-26)35-24-27-14-8-4-9-15-27/h3-17,28-29,31,35H,18-25H2,1-2H3/t28-,29-,31-,34-/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-phenylpentanoate?
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate has a molecular weight of 559.77 g/mol, XLogP of 6.38, 12 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-phenylpentanoate is sourced from PubChem (CID 25023367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).