About benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate
benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate (PubChem CID 159562272) has the molecular formula C132H132BrCl4N29O18
and a molecular weight of 2634.41 g/mol. Its IUPAC name is benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate.
Frequently Asked Questions
What is the IUPAC name of benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate?
The IUPAC name of benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate (CID 159562272) is benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3ncon3)cc2)N=C(NC(=O)OCc2ccccc2)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OCc2ccccc2)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.CC(C)(C)C[C@]1(c2ccc(C(N)=NO)cc2)N=C(NC(=O)OCc2ccccc2)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.[C-]#[N+]c1ccc([C@@]2(CC(C)(C)C)N=C(NC(=O)OCc3ccccc3)N([C@H](CO)c3ccc(Cl)c(-n4cncn4)c3)C2=O)cc1.
What is the InChIKey of benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate?
The InChIKey is MGTSHLKOZXIZFX-MWPDGLKOSA-N. The full InChI is InChI=1S/C34H33ClN8O5.C33H35ClN8O5.C33H32ClN7O4.C32H32BrClN6O4/c1-33(2,3)18-34(25-12-9-23(10-13-25)29-37-21-48-41-29)30(45)43(31(40-34)39-32(46)47-17-22-7-5-4-6-8-22)28(16-44)24-11-14-26(35)27(15-24)42-20-36-19-38-42;1-32(2,3)18-33(24-12-9-22(10-13-24)28(35)40-46)29(44)42(30(39-33)38-31(45)47-17-21-7-5-4-6-8-21)27(16-43)23-11-14-25(34)26(15-23)41-20-36-19-37-41;1-32(2,3)19-33(24-11-13-25(35-4)14-12-24)29(43)41(30(39-33)38-31(44)45-18-22-8-6-5-7-9-22)28(17-42)23-10-15-26(34)27(16-23)40-21-36-20-37-40;1-31(2,3)18-32(23-10-12-24(33)13-11-23)28(42)40(29(38-32)37-30(43)44-17-21-7-5-4-6-8-21)27(16-41)22-9-14-25(34)26(15-22)39-20-35-19-36-39/h4-15,19-21,28,44H,16-18H2,1-3H3,(H,39,40,46);4-15,19-20,27,43,46H,16-18H2,1-3H3,(H2,35,40)(H,38,39,45);5-16,20-21,28,42H,17-19H2,1-3H3,(H,38,39,44);4-15,19-20,27,41H,16-18H2,1-3H3,(H,37,38,43)/t28-,34-;27-,33-;28-,33-;27-,32-/m1111/s1.
What are the key properties of benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate?
benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate has a molecular weight of 2634.41 g/mol, XLogP of 22.10, 34 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate is sourced from PubChem (CID 159562272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).