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

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate (PubChem CID 10438997) has the molecular formula C36H59NO4SSi and a molecular weight of 630.02 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate.

Molecular Properties

Compound Name	[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate
PubChem CID	10438997
Molecular Formula	C36H59NO4SSi
Molecular Weight	630.02 g/mol
Exact Mass	629.39
IUPAC Name	[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate
SMILES	CC(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
InChI	InChI=1S/C36H59NO4SSi/c1-27(2)32(43(5,6)31-20-14-9-15-21-31)25-34(38)41-33-24-28-22-23-36(33,35(28,3)4)26-42(39,40)37(29-16-10-7-11-17-29)30-18-12-8-13-19-30/h9,14-15,20-21,27-30,32-33H,7-8,10-13,16-19,22-26H2,1-6H3/t28-,32-,33-,36-/m1/s1
InChIKey	SWHNEUTXHKEPRA-REPVRFTASA-N
XLogP	8.05
TPSA	63.68 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.02
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate (CID 10438997) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate is CC(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] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate?

The InChIKey is SWHNEUTXHKEPRA-REPVRFTASA-N. The full InChI is InChI=1S/C36H59NO4SSi/c1-27(2)32(43(5,6)31-20-14-9-15-21-31)25-34(38)41-33-24-28-22-23-36(33,35(28,3)4)26-42(39,40)37(29-16-10-7-11-17-29)30-18-12-8-13-19-30/h9,14-15,20-21,27-30,32-33H,7-8,10-13,16-19,22-26H2,1-6H3/t28-,32-,33-,36-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate has a molecular weight of 630.02 g/mol, XLogP of 8.05, 11 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] (3R)-3-[dimethyl(phenyl)silyl]-4-methylpentanoate is sourced from PubChem (CID 10438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).