[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate

C33H42N2O4S — CID 139248642

IUPAC[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
SMILESCCN(CC)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1OC(=O)[C@@]13CN1[C@H](c1ccccc1)C=C[C@@H]3c1ccccc1)C2(C)C
InChIInChI=1S/C33H42N2O4S/c1-5-34(6-2)40(37,38)23-32-20-19-26(31(32,3)4)21-29(32)39-30(36)33-22-35(33)28(25-15-11-8-12-16-25)18-17-27(33)24-13-9-7-10-14-24/h7-18,26-29H,5-6,19-23H2,1-4H3/t26-,27-,28+,29-,32-,33+,35?/m1/s1
InChIKeyAJKFTJBVIYUCQN-LFYXZEMKSA-N
MW562.78 g/mol
LogP5.55
Rot. Bonds9

About [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate

[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate (PubChem CID 139248642) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
PubChem CID139248642
Molecular FormulaC33H42N2O4S
Molecular Weight562.78 g/mol
Exact Mass562.29
IUPAC Name[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
SMILESCCN(CC)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1OC(=O)[C@@]13CN1[C@H](c1ccccc1)C=C[C@@H]3c1ccccc1)C2(C)C
InChIInChI=1S/C33H42N2O4S/c1-5-34(6-2)40(37,38)23-32-20-19-26(31(32,3)4)21-29(32)39-30(36)33-22-35(33)28(25-15-11-8-12-16-25)18-17-27(33)24-13-9-7-10-14-24/h7-18,26-29H,5-6,19-23H2,1-4H3/t26-,27-,28+,29-,32-,33+,35?/m1/s1
InChIKeyAJKFTJBVIYUCQN-LFYXZEMKSA-N
XLogP5.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylaziridine-2-carboxylate
CID 11112890
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate
CID 12075753
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,5S,6S)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 139248643
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
CID 10076795
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-benzylbutanoate
CID 10348341
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylpentanoate
CID 10348342
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 10483178
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-5-phenylpentanoate
CID 10919488
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 10985056
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 11006716
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The IUPAC name of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate (CID 139248642) is [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate.
What is the SMILES notation for [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The canonical SMILES for [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate is CCN(CC)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1OC(=O)[C@@]13CN1[C@H](c1ccccc1)C=C[C@@H]3c1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The InChIKey is AJKFTJBVIYUCQN-LFYXZEMKSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-5-34(6-2)40(37,38)23-32-20-19-26(31(32,3)4)21-29(32)39-30(36)33-22-35(33)28(25-15-11-8-12-16-25)18-17-27(33)24-13-9-7-10-14-24/h7-18,26-29H,5-6,19-23H2,1-4H3/t26-,27-,28+,29-,32-,33+,35?/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate has a molecular weight of 562.78 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate is sourced from PubChem (CID 139248642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).