[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate

C34H53NO5S — CID 10008541

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate
SMILESCC(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/C34H53NO5S/c1-25(2)39-30(26-15-9-6-10-16-26)31(36)40-29-23-33(5)21-22-34(29,32(33,3)4)24-41(37,38)35(27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6,9-10,15-16,25,27-30H,7-8,11-14,17-24H2,1-5H3/t29-,30+,33-,34-/m1/s1
InChIKeyOFVVBYITYPQGDW-GBWWDHKLSA-N
MW587.87 g/mol
LogP7.58
Rot. Bonds10

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate (PubChem CID 10008541) has the molecular formula C34H53NO5S and a molecular weight of 587.87 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate
PubChem CID10008541
Molecular FormulaC34H53NO5S
Molecular Weight587.87 g/mol
Exact Mass587.36
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate
SMILESCC(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/C34H53NO5S/c1-25(2)39-30(26-15-9-6-10-16-26)31(36)40-29-23-33(5)21-22-34(29,32(33,3)4)24-41(37,38)35(27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6,9-10,15-16,25,27-30H,7-8,11-14,17-24H2,1-5H3/t29-,30+,33-,34-/m1/s1
InChIKeyOFVVBYITYPQGDW-GBWWDHKLSA-N
XLogP7.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate with MolForge

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Related Compounds

[(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] (E)-3-phenylprop-2-enoate
CID 10256368
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-2-cyano-3-methylbutanoate
CID 9985969
[(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
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
CID 10076795
1-[(4S)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10115719
1-[(5R)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10182354
N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10226695
1-[(4R)-7',7'-dimethyl-5-oxo-4-phenyl-4-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10228168
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-phenylpentanoate
CID 10257689

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate (CID 10008541) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate is CC(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] (2S)-2-phenyl-2-propan-2-yloxyacetate?
The InChIKey is OFVVBYITYPQGDW-GBWWDHKLSA-N. The full InChI is InChI=1S/C34H53NO5S/c1-25(2)39-30(26-15-9-6-10-16-26)31(36)40-29-23-33(5)21-22-34(29,32(33,3)4)24-41(37,38)35(27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6,9-10,15-16,25,27-30H,7-8,11-14,17-24H2,1-5H3/t29-,30+,33-,34-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate has a molecular weight of 587.87 g/mol, XLogP of 7.58, 10 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] (2S)-2-phenyl-2-propan-2-yloxyacetate is sourced from PubChem (CID 10008541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).