[(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

C31H34BrClF4N6O3 — CID 158138792

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-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 (PubChem CID 158138792) has the molecular formula C31H34BrClF4N6O3 and a molecular weight of 730.00 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.

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
• PubChem CID: 158138792
• Molecular Formula: C31H34BrClF4N6O3
• Molecular Weight: 730.00 g/mol
• Exact Mass: 728.15
• 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
• SMILES: 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
• InChI: InChI=1S/C31H34BrClF4N6O3/c1-17(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/h6-12,16-17,23,27H,13-15H2,1-5H3,(H2,38,41)/t17?,23-,31-/m1/s1
• InChIKey: UPTNGYMPRGCADV-FWOJCRFBSA-N
• XLogP: 7.31
• TPSA: 115.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.00
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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?

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 (CID 158138792) 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.

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?

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 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(Br)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?

The InChIKey is UPTNGYMPRGCADV-FWOJCRFBSA-N. The full InChI is InChI=1S/C31H34BrClF4N6O3/c1-17(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/h6-12,16-17,23,27H,13-15H2,1-5H3,(H2,38,41)/t17?,23-,31-/m1/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-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 has a molecular weight of 730.00 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 158138792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).