[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate

C34H55NO4SSi — CID 10416162

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
SMILESC[C@@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C34H55NO4SSi/c1-26(41(4,5)30-19-13-8-14-20-30)23-32(36)39-31-24-27-21-22-34(31,33(27,2)3)25-40(37,38)35(28-15-9-6-10-16-28)29-17-11-7-12-18-29/h8,13-14,19-20,26-29,31H,6-7,9-12,15-18,21-25H2,1-5H3/t26-,27+,31+,34+/m0/s1
InChIKeyWOMZXAXNFRNOIU-YPFRIODISA-N
MW601.97 g/mol
LogP7.42
Rot. Bonds10

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate (PubChem CID 10416162) has the molecular formula C34H55NO4SSi and a molecular weight of 601.97 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
PubChem CID10416162
Molecular FormulaC34H55NO4SSi
Molecular Weight601.97 g/mol
Exact Mass601.36
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
SMILESC[C@@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C34H55NO4SSi/c1-26(41(4,5)30-19-13-8-14-20-30)23-32(36)39-31-24-27-21-22-34(31,33(27,2)3)25-40(37,38)35(28-15-9-6-10-16-28)29-17-11-7-12-18-29/h8,13-14,19-20,26-29,31H,6-7,9-12,15-18,21-25H2,1-5H3/t26-,27+,31+,34+/m0/s1
InChIKeyWOMZXAXNFRNOIU-YPFRIODISA-N
XLogP7.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.97
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate (CID 10416162) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate is C[C@@H](CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate?
The InChIKey is WOMZXAXNFRNOIU-YPFRIODISA-N. The full InChI is InChI=1S/C34H55NO4SSi/c1-26(41(4,5)30-19-13-8-14-20-30)23-32(36)39-31-24-27-21-22-34(31,33(27,2)3)25-40(37,38)35(28-15-9-6-10-16-28)29-17-11-7-12-18-29/h8,13-14,19-20,26-29,31H,6-7,9-12,15-18,21-25H2,1-5H3/t26-,27+,31+,34+/m0/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate has a molecular weight of 601.97 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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] (3S)-3-[dimethyl(phenyl)silyl]butanoate is sourced from PubChem (CID 10416162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).