benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C36H46FN3O6S — CID 154622473

IUPACbenzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)OCc3ccccc3)[C@H]2COC2CCC(c3cccc(F)c3)CC2)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C36H46FN3O6S/c1-26-21-34(39(47(42,43)38(2)3)23-27-13-17-32(44-4)18-14-27)35(40(26)36(41)46-24-28-9-6-5-7-10-28)25-45-33-19-15-29(16-20-33)30-11-8-12-31(37)22-30/h5-14,17-18,22,26,29,33-35H,15-16,19-21,23-25H2,1-4H3/t26-,29?,33?,34+,35+/m1/s1
InChIKeyNENBOFYUTXEUCQ-YBLIFYDPSA-N
MW667.84 g/mol
LogP6.35
Rot. Bonds12

About benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622473) has the molecular formula C36H46FN3O6S and a molecular weight of 667.84 g/mol. Its IUPAC name is benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622473
Molecular FormulaC36H46FN3O6S
Molecular Weight667.84 g/mol
Exact Mass667.31
IUPAC Namebenzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)OCc3ccccc3)[C@H]2COC2CCC(c3cccc(F)c3)CC2)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C36H46FN3O6S/c1-26-21-34(39(47(42,43)38(2)3)23-27-13-17-32(44-4)18-14-27)35(40(26)36(41)46-24-28-9-6-5-7-10-28)25-45-33-19-15-29(16-20-33)30-11-8-12-31(37)22-30/h5-14,17-18,22,26,29,33-35H,15-16,19-21,23-25H2,1-4H3/t26-,29?,33?,34+,35+/m1/s1
InChIKeyNENBOFYUTXEUCQ-YBLIFYDPSA-N
XLogP6.35
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622473) is benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)OCc3ccccc3)[C@H]2COC2CCC(c3cccc(F)c3)CC2)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is NENBOFYUTXEUCQ-YBLIFYDPSA-N. The full InChI is InChI=1S/C36H46FN3O6S/c1-26-21-34(39(47(42,43)38(2)3)23-27-13-17-32(44-4)18-14-27)35(40(26)36(41)46-24-28-9-6-5-7-10-28)25-45-33-19-15-29(16-20-33)30-11-8-12-31(37)22-30/h5-14,17-18,22,26,29,33-35H,15-16,19-21,23-25H2,1-4H3/t26-,29?,33?,34+,35+/m1/s1.
What are the key properties of benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 667.84 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,5R)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).