[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate

C33H52N2O4S — CID 10076795

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
SMILESCC[C@](CN)(C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1
InChIInChI=1S/C33H52N2O4S/c1-4-32(23-34,25-14-8-5-9-15-25)30(36)39-29-22-26-20-21-33(29,31(26,2)3)24-40(37,38)35(27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5,8-9,14-15,26-29H,4,6-7,10-13,16-24,34H2,1-3H3/t26-,29-,32-,33-/m1/s1
InChIKeyJQFXYZJTKDTDQD-VKYZDKNWSA-N
MW572.86 g/mol
LogP6.33
Rot. Bonds10

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate (PubChem CID 10076795) has the molecular formula C33H52N2O4S and a molecular weight of 572.86 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
PubChem CID10076795
Molecular FormulaC33H52N2O4S
Molecular Weight572.86 g/mol
Exact Mass572.36
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
SMILESCC[C@](CN)(C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1
InChIInChI=1S/C33H52N2O4S/c1-4-32(23-34,25-14-8-5-9-15-25)30(36)39-29-22-26-20-21-33(29,31(26,2)3)24-40(37,38)35(27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5,8-9,14-15,26-29H,4,6-7,10-13,16-24,34H2,1-3H3/t26-,29-,32-,33-/m1/s1
InChIKeyJQFXYZJTKDTDQD-VKYZDKNWSA-N
XLogP6.33
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate 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-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061191
[(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-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-(aminomethyl)-3-phenylpropanoate
CID 134884259
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 134884507
[(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
[(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
[1-(Dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 4961443
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250511
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250512
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250518

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate (CID 10076795) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate is CC[C@](CN)(C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)c1ccccc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate?
The InChIKey is JQFXYZJTKDTDQD-VKYZDKNWSA-N. The full InChI is InChI=1S/C33H52N2O4S/c1-4-32(23-34,25-14-8-5-9-15-25)30(36)39-29-22-26-20-21-33(29,31(26,2)3)24-40(37,38)35(27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5,8-9,14-15,26-29H,4,6-7,10-13,16-24,34H2,1-3H3/t26-,29-,32-,33-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate has a molecular weight of 572.86 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-(aminomethyl)-2-phenylbutanoate is sourced from PubChem (CID 10076795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).