[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate

C35H55NO5S — CID 10438573

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
SMILESCC(C)(C)O[C@@H](C(=O)O[C@@H]1C[C@@]2(C)CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1
InChIInChI=1S/C35H55NO5S/c1-32(2,3)41-30(26-16-10-7-11-17-26)31(37)40-29-24-34(6)22-23-35(29,33(34,4)5)25-42(38,39)36(27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7,10-11,16-17,27-30H,8-9,12-15,18-25H2,1-6H3/t29-,30-,34-,35-/m1/s1
InChIKeyAWNOTHZSWUHKFK-NTNLBHODSA-N
MW601.89 g/mol
LogP7.97
Rot. Bonds9

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate (PubChem CID 10438573) has the molecular formula C35H55NO5S and a molecular weight of 601.89 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
PubChem CID10438573
Molecular FormulaC35H55NO5S
Molecular Weight601.89 g/mol
Exact Mass601.38
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
SMILESCC(C)(C)O[C@@H](C(=O)O[C@@H]1C[C@@]2(C)CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1
InChIInChI=1S/C35H55NO5S/c1-32(2,3)41-30(26-16-10-7-11-17-26)31(37)40-29-24-34(6)22-23-35(29,33(34,4)5)25-42(38,39)36(27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7,10-11,16-17,27-30H,8-9,12-15,18-25H2,1-6H3/t29-,30-,34-,35-/m1/s1
InChIKeyAWNOTHZSWUHKFK-NTNLBHODSA-N
XLogP7.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.89
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-methoxy-2-phenylacetate
CID 10460435
[(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)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 10406608
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
CID 177492510
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2,3-dibromopropanoate
CID 11093293
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 10950453
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-4-methylpent-2-enoate
CID 10413391
[(1R,2R,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 51006496
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate (CID 10438573) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate is CC(C)(C)O[C@@H](C(=O)O[C@@H]1C[C@@]2(C)CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
The InChIKey is AWNOTHZSWUHKFK-NTNLBHODSA-N. The full InChI is InChI=1S/C35H55NO5S/c1-32(2,3)41-30(26-16-10-7-11-17-26)31(37)40-29-24-34(6)22-23-35(29,33(34,4)5)25-42(38,39)36(27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7,10-11,16-17,27-30H,8-9,12-15,18-25H2,1-6H3/t29-,30-,34-,35-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate has a molecular weight of 601.89 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate is sourced from PubChem (CID 10438573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).