[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate

C136H147BrCl4F18N30O12 — CID 161424318

IUPAC[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate
SMILESCC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3ncccn3)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(Br)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N
InChIInChI=1S/C35H37ClF6N8O3.C35H39ClF4N8O3.C35H37ClF4N8O3.C31H34BrClF4N6O3/c1-19(37)33(2,3)13-27(51)53-16-26(21-8-11-25(36)24(12-21)28-44-18-46-50(28)31(40)41)49-29(52)35(47-32(49)43,17-34(4,5)42)23-9-6-20(7-10-23)22-14-45-48(15-22)30(38)39;1-20(37)33(2,3)14-28(49)51-17-27(22-9-12-26(36)25(13-22)29-42-19-44-46(29)6)48-30(50)35(45-32(48)41,18-34(4,5)40)24-10-7-21(8-11-24)23-15-43-47(16-23)31(38)39;1-20(37)33(2,3)16-27(49)51-17-26(22-9-12-25(36)24(15-22)29-44-19-45-48(29)31(38)39)47-30(50)35(46-32(47)41,18-34(4,5)40)23-10-7-21(8-11-23)28-42-13-6-14-43-28;1-17(34)29(2,3)13-24(44)46-14-23(18-6-11-22(33)21(12-18)25-39-16-40-43(25)27(35)36)42-26(45)31(41-28(42)38,15-30(4,5)37)19-7-9-20(32)10-8-19/h6-12,14-15,18-19,26,30-31H,13,16-17H2,1-5H3,(H2,43,47);7-13,15-16,19-20,27,31H,14,17-18H2,1-6H3,(H2,41,45);6-15,19-20,26,31H,16-18H2,1-5H3,(H2,41,46);6-12,16-17,23,27H,13-15H2,1-5H3,(H2,38,41)/t19?,26-,35-;20?,27-,35-;20?,26-,35-;17?,23-,31-/m1111/s1
InChIKeyVXDQDFJQZXFXQQ-VZNIETLPSA-N
MW2957.55 g/mol
LogP29.05
Rot. Bonds52

About [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate

[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate (PubChem CID 161424318) has the molecular formula C136H147BrCl4F18N30O12 and a molecular weight of 2957.55 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate
PubChem CID161424318
Molecular FormulaC136H147BrCl4F18N30O12
Molecular Weight2957.55 g/mol
Exact Mass2952.95
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate
SMILESCC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3ncccn3)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(Br)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N
InChIInChI=1S/C35H37ClF6N8O3.C35H39ClF4N8O3.C35H37ClF4N8O3.C31H34BrClF4N6O3/c1-19(37)33(2,3)13-27(51)53-16-26(21-8-11-25(36)24(12-21)28-44-18-46-50(28)31(40)41)49-29(52)35(47-32(49)43,17-34(4,5)42)23-9-6-20(7-10-23)22-14-45-48(15-22)30(38)39;1-20(37)33(2,3)14-28(49)51-17-27(22-9-12-26(36)25(13-22)29-42-19-44-46(29)6)48-30(50)35(45-32(48)41,18-34(4,5)40)24-10-7-21(8-11-24)23-15-43-47(16-23)31(38)39;1-20(37)33(2,3)16-27(49)51-17-26(22-9-12-25(36)24(15-22)29-44-19-45-48(29)31(38)39)47-30(50)35(46-32(47)41,18-34(4,5)40)23-10-7-21(8-11-23)28-42-13-6-14-43-28;1-17(34)29(2,3)13-24(44)46-14-23(18-6-11-22(33)21(12-18)25-39-16-40-43(25)27(35)36)42-26(45)31(41-28(42)38,15-30(4,5)37)19-7-9-20(32)10-8-19/h6-12,14-15,18-19,26,30-31H,13,16-17H2,1-5H3,(H2,43,47);7-13,15-16,19-20,27,31H,14,17-18H2,1-6H3,(H2,41,45);6-15,19-20,26,31H,16-18H2,1-5H3,(H2,41,46);6-12,16-17,23,27H,13-15H2,1-5H3,(H2,38,41)/t19?,26-,35-;20?,27-,35-;20?,26-,35-;17?,23-,31-/m1111/s1
InChIKeyVXDQDFJQZXFXQQ-VZNIETLPSA-N
XLogP29.05
TPSA524.22 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds52
Heavy Atoms201
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002957.55
LogP ≤ 529.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate (CID 161424318) is [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate is CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3ncccn3)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(Br)cc2)N=C1N.CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C)c1)N1C(=O)[C@@](CC(C)(C)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?
The InChIKey is VXDQDFJQZXFXQQ-VZNIETLPSA-N. The full InChI is InChI=1S/C35H37ClF6N8O3.C35H39ClF4N8O3.C35H37ClF4N8O3.C31H34BrClF4N6O3/c1-19(37)33(2,3)13-27(51)53-16-26(21-8-11-25(36)24(12-21)28-44-18-46-50(28)31(40)41)49-29(52)35(47-32(49)43,17-34(4,5)42)23-9-6-20(7-10-23)22-14-45-48(15-22)30(38)39;1-20(37)33(2,3)14-28(49)51-17-27(22-9-12-26(36)25(13-22)29-42-19-44-46(29)6)48-30(50)35(45-32(48)41,18-34(4,5)40)24-10-7-21(8-11-24)23-15-43-47(16-23)31(38)39;1-20(37)33(2,3)16-27(49)51-17-26(22-9-12-25(36)24(15-22)29-44-19-45-48(29)31(38)39)47-30(50)35(46-32(47)41,18-34(4,5)40)23-10-7-21(8-11-23)28-42-13-6-14-43-28;1-17(34)29(2,3)13-24(44)46-14-23(18-6-11-22(33)21(12-18)25-39-16-40-43(25)27(35)36)42-26(45)31(41-28(42)38,15-30(4,5)37)19-7-9-20(32)10-8-19/h6-12,14-15,18-19,26,30-31H,13,16-17H2,1-5H3,(H2,43,47);7-13,15-16,19-20,27,31H,14,17-18H2,1-6H3,(H2,41,45);6-15,19-20,26,31H,16-18H2,1-5H3,(H2,41,46);6-12,16-17,23,27H,13-15H2,1-5H3,(H2,38,41)/t19?,26-,35-;20?,27-,35-;20?,26-,35-;17?,23-,31-/m1111/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?
[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate has a molecular weight of 2957.55 g/mol, XLogP of 29.05, 52 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2-fluoro-2-methylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate is sourced from PubChem (CID 161424318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).