[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate

C33H50N2O6S — CID 177421081

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1[C@@H](O)[C@H](NC=O)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C33H50N2O6S/c1-23-12-10-11-17-27(23)30(37)29(34-22-36)31(38)41-28-20-24-18-19-33(28,32(24,2)3)21-42(39,40)35(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h10-12,17,22,24-26,28-30,37H,4-9,13-16,18-21H2,1-3H3,(H,34,36)/t24-,28-,29+,30-,33-/m1/s1
InChIKeyFPCVQXZJQQMEAH-IYEHDNAESA-N
MW602.84 g/mol
LogP5.18
Rot. Bonds11

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate (PubChem CID 177421081) has the molecular formula C33H50N2O6S and a molecular weight of 602.84 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate
PubChem CID177421081
Molecular FormulaC33H50N2O6S
Molecular Weight602.84 g/mol
Exact Mass602.34
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1[C@@H](O)[C@H](NC=O)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C33H50N2O6S/c1-23-12-10-11-17-27(23)30(37)29(34-22-36)31(38)41-28-20-24-18-19-33(28,32(24,2)3)21-42(39,40)35(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h10-12,17,22,24-26,28-30,37H,4-9,13-16,18-21H2,1-3H3,(H,34,36)/t24-,28-,29+,30-,33-/m1/s1
InChIKeyFPCVQXZJQQMEAH-IYEHDNAESA-N
XLogP5.18
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-fluorophenyl)-2-formamido-3-hydroxypropanoate
CID 177452821
[(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-(phenylmethoxycarbonylamino)propanoate
CID 11039307
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11061404
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-hydroxy-3-phenylpropanoate
CID 11753129
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 101576623
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4R,5S)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 101576628
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-bromophenyl)-2-formamido-3-hydroxypropanoate
CID 177403015
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
CID 177492510
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-phenylpropanoate
CID 177537268

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate (CID 177421081) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate is Cc1ccccc1[C@@H](O)[C@H](NC=O)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate?
The InChIKey is FPCVQXZJQQMEAH-IYEHDNAESA-N. The full InChI is InChI=1S/C33H50N2O6S/c1-23-12-10-11-17-27(23)30(37)29(34-22-36)31(38)41-28-20-24-18-19-33(28,32(24,2)3)21-42(39,40)35(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h10-12,17,22,24-26,28-30,37H,4-9,13-16,18-21H2,1-3H3,(H,34,36)/t24-,28-,29+,30-,33-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate has a molecular weight of 602.84 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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] (2S,3R)-2-formamido-3-hydroxy-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 177421081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).