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

C35H52N2O6S — CID 10875905

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN2C(=O)C[C@@]2(C)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C35H52N2O6S/c1-33(2)26-19-20-35(33,24-44(40,41)37(27-11-7-5-8-12-27)28-13-9-6-10-14-28)30(21-26)43-32(39)34(3)22-31(38)36(34)23-25-15-17-29(42-4)18-16-25/h15-18,26-28,30H,5-14,19-24H2,1-4H3/t26-,30-,34-,35-/m0/s1
InChIKeyXODZAPSKPJAMIZ-YJEMJTFBSA-N
MW628.88 g/mol
LogP6.22
Rot. Bonds10

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

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate (PubChem CID 10875905) has the molecular formula C35H52N2O6S and a molecular weight of 628.88 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
PubChem CID10875905
Molecular FormulaC35H52N2O6S
Molecular Weight628.88 g/mol
Exact Mass628.35
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN2C(=O)C[C@@]2(C)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C35H52N2O6S/c1-33(2)26-19-20-35(33,24-44(40,41)37(27-11-7-5-8-12-27)28-13-9-6-10-14-28)30(21-26)43-32(39)34(3)22-31(38)36(34)23-25-15-17-29(42-4)18-16-25/h15-18,26-28,30H,5-14,19-24H2,1-4H3/t26-,30-,34-,35-/m0/s1
InChIKeyXODZAPSKPJAMIZ-YJEMJTFBSA-N
XLogP6.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920522
[(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
[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920524
[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920562
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
CID 10930803
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 10952065
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10952625
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 11050794
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
CID 11051056
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
CID 11082713
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
CID 11082896
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 11104314

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate (CID 10875905) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate is COc1ccc(CN2C(=O)C[C@@]2(C)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate?
The InChIKey is XODZAPSKPJAMIZ-YJEMJTFBSA-N. The full InChI is InChI=1S/C35H52N2O6S/c1-33(2)26-19-20-35(33,24-44(40,41)37(27-11-7-5-8-12-27)28-13-9-6-10-14-28)30(21-26)43-32(39)34(3)22-31(38)36(34)23-25-15-17-29(42-4)18-16-25/h15-18,26-28,30H,5-14,19-24H2,1-4H3/t26-,30-,34-,35-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate has a molecular weight of 628.88 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 10875905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).