[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate

C32H50N2O4S — CID 11757484

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C)(CN)c1ccccc1)C2
InChIInChI=1S/C32H50N2O4S/c1-30(2)25-19-20-32(30,28(21-25)38-29(35)31(3,22-33)24-13-7-4-8-14-24)23-39(36,37)34(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4,7-8,13-14,25-28H,5-6,9-12,15-23,33H2,1-3H3/t25-,28-,31-,32-/m1/s1
InChIKeyLPVLDUSTFQQLKK-WFHNYONZSA-N
MW558.83 g/mol
LogP5.94
Rot. Bonds9

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate (PubChem CID 11757484) has the molecular formula C32H50N2O4S and a molecular weight of 558.83 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate
PubChem CID11757484
Molecular FormulaC32H50N2O4S
Molecular Weight558.83 g/mol
Exact Mass558.35
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C)(CN)c1ccccc1)C2
InChIInChI=1S/C32H50N2O4S/c1-30(2)25-19-20-32(30,28(21-25)38-29(35)31(3,22-33)24-13-7-4-8-14-24)23-39(36,37)34(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4,7-8,13-14,25-28H,5-6,9-12,15-23,33H2,1-3H3/t25-,28-,31-,32-/m1/s1
InChIKeyLPVLDUSTFQQLKK-WFHNYONZSA-N
XLogP5.94
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.83
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate 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)-3-amino-2-methyl-2-phenylpropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate (CID 11757484) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C)(CN)c1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate?
The InChIKey is LPVLDUSTFQQLKK-WFHNYONZSA-N. The full InChI is InChI=1S/C32H50N2O4S/c1-30(2)25-19-20-32(30,28(21-25)38-29(35)31(3,22-33)24-13-7-4-8-14-24)23-39(36,37)34(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4,7-8,13-14,25-28H,5-6,9-12,15-23,33H2,1-3H3/t25-,28-,31-,32-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate has a molecular weight of 558.83 g/mol, XLogP of 5.94, 9 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)-3-amino-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 11757484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).