[(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate

C27H43NO4S — CID 10961803

IUPAC[(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@@]12CC[C@@H](C[C@H]1OC(=O)CCCCc1ccccc1)C2(C)C
InChIInChI=1S/C27H43NO4S/c1-20(2)28(21(3)4)33(30,31)19-27-17-16-23(26(27,5)6)18-24(27)32-25(29)15-11-10-14-22-12-8-7-9-13-22/h7-9,12-13,20-21,23-24H,10-11,14-19H2,1-6H3/t23-,24+,27-/m0/s1
InChIKeyYKKUXOKWAZASPD-XFAFFCHDSA-N
MW477.71 g/mol
LogP5.59
Rot. Bonds11

About [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate

[(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate (PubChem CID 10961803) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate.

Molecular Properties

Compound Name[(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate
PubChem CID10961803
Molecular FormulaC27H43NO4S
Molecular Weight477.71 g/mol
Exact Mass477.29
IUPAC Name[(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@@]12CC[C@@H](C[C@H]1OC(=O)CCCCc1ccccc1)C2(C)C
InChIInChI=1S/C27H43NO4S/c1-20(2)28(21(3)4)33(30,31)19-27-17-16-23(26(27,5)6)18-24(27)32-25(29)15-11-10-14-22-12-8-7-9-13-22/h7-9,12-13,20-21,23-24H,10-11,14-19H2,1-6H3/t23-,24+,27-/m0/s1
InChIKeyYKKUXOKWAZASPD-XFAFFCHDSA-N
XLogP5.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1S,2S)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 44351248
methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate
CID 102017580
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 134884507
[1-(Dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 4961443
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250511
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250512
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250518
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250519
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416161
ethyl 2-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
CID 57101361

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate?
The IUPAC name of [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate (CID 10961803) is [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate.
What is the SMILES notation for [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate?
The canonical SMILES for [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate is CC(C)N(C(C)C)S(=O)(=O)C[C@@]12CC[C@@H](C[C@H]1OC(=O)CCCCc1ccccc1)C2(C)C.
What is the InChIKey of [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate?
The InChIKey is YKKUXOKWAZASPD-XFAFFCHDSA-N. The full InChI is InChI=1S/C27H43NO4S/c1-20(2)28(21(3)4)33(30,31)19-27-17-16-23(26(27,5)6)18-24(27)32-25(29)15-11-10-14-22-12-8-7-9-13-22/h7-9,12-13,20-21,23-24H,10-11,14-19H2,1-6H3/t23-,24+,27-/m0/s1.
What are the key properties of [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate?
[(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate has a molecular weight of 477.71 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpentanoate is sourced from PubChem (CID 10961803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).