[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate

C40H54N2O6S — CID 134920523

About [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate

[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 134920523) has the molecular formula C40H54N2O6S and a molecular weight of 690.95 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 134920523
• Molecular Formula: C40H54N2O6S
• Molecular Weight: 690.95 g/mol
• Exact Mass: 690.37
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
• SMILES: COc1ccc(CN2C(=O)C[C@]2(Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C40H54N2O6S/c1-38(2)31-23-24-40(38,49(45,46)42(32-15-9-5-10-16-32)33-17-11-6-12-18-33)35(25-31)48-37(44)39(26-29-13-7-4-8-14-29)27-36(43)41(39)28-30-19-21-34(47-3)22-20-30/h4,7-8,13-14,19-22,31-33,35H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,39-,40-/m1/s1
• InChIKey: SARNJYHSLJGGNJ-KFNMCRHSSA-N
• XLogP: 7.20
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.95
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate (CID 134920523) is [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate is COc1ccc(CN2C(=O)C[C@]2(Cc2ccccc2)C(=O)O[C@@H]2C[C@H]3CC[C@]2(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is SARNJYHSLJGGNJ-KFNMCRHSSA-N. The full InChI is InChI=1S/C40H54N2O6S/c1-38(2)31-23-24-40(38,49(45,46)42(32-15-9-5-10-16-32)33-17-11-6-12-18-33)35(25-31)48-37(44)39(26-29-13-7-4-8-14-29)27-36(43)41(39)28-30-19-21-34(47-3)22-20-30/h4,7-8,13-14,19-22,31-33,35H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,39-,40-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 690.95 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134920523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).