[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate

C31H47NO5S — CID 11753129

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CC(O)c1ccccc1)C2
InChIInChI=1S/C31H47NO5S/c1-30(2)24-18-19-31(30,28(20-24)37-29(34)21-27(33)23-12-6-3-7-13-23)22-38(35,36)32(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-28,33H,4-5,8-11,14-22H2,1-2H3/t24-,27?,28-,31-/m1/s1
InChIKeyYFRHFWFKVFPBMH-FMHFGWIVSA-N
MW545.79 g/mol
LogP6.15
Rot. Bonds9

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate (PubChem CID 11753129) has the molecular formula C31H47NO5S and a molecular weight of 545.79 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate
PubChem CID11753129
Molecular FormulaC31H47NO5S
Molecular Weight545.79 g/mol
Exact Mass545.32
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CC(O)c1ccccc1)C2
InChIInChI=1S/C31H47NO5S/c1-30(2)24-18-19-31(30,28(20-24)37-29(34)21-27(33)23-12-6-3-7-13-23)22-38(35,36)32(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-28,33H,4-5,8-11,14-22H2,1-2H3/t24-,27?,28-,31-/m1/s1
InChIKeyYFRHFWFKVFPBMH-FMHFGWIVSA-N
XLogP6.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-fluorophenyl)-2-formamido-3-hydroxypropanoate
CID 177452821
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368
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
2-hydroxy-7,7-dimethyl-1-((spiro(1H-indene-1,4'-piperidin)-1'-yl sulfonyl)methyl)bicyclo(2.2.1)heptane-2-acetic acid ethyl ester
CID 76480054
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-2-cyano-3-methylbutanoate
CID 9985969
ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10005694
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 10008541
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-phenylacetate
CID 10053030
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-methoxy-2-phenylacetate
CID 10053514
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 10075671

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate (CID 11753129) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CC(O)c1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate?
The InChIKey is YFRHFWFKVFPBMH-FMHFGWIVSA-N. The full InChI is InChI=1S/C31H47NO5S/c1-30(2)24-18-19-31(30,28(20-24)37-29(34)21-27(33)23-12-6-3-7-13-23)22-38(35,36)32(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-28,33H,4-5,8-11,14-22H2,1-2H3/t24-,27?,28-,31-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate has a molecular weight of 545.79 g/mol, XLogP of 6.15, 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-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 11753129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).