[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate

C39H41ClF4N6O5S — CID 160645518

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (PubChem CID 160645518) has the molecular formula C39H41ClF4N6O5S and a molecular weight of 817.31 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
• PubChem CID: 160645518
• Molecular Formula: C39H41ClF4N6O5S
• Molecular Weight: 817.31 g/mol
• Exact Mass: 816.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C39H41ClF4N6O5S/c1-36(2,3)21-39(26-12-9-23(10-13-26)24-7-6-8-27(17-24)56(5,53)54)34(52)49(35(45)48-39)30(20-55-31(51)19-38(15-16-38)37(4,43)44)25-11-14-28(40)29(18-25)50-33(32(41)42)46-22-47-50/h6-14,17-18,22,30,32H,15-16,19-21H2,1-5H3,(H2,45,48)/t30-,39-/m1/s1
• InChIKey: JMCDBCWQBBXYGZ-GFZJOKKCSA-N
• XLogP: 7.83
• TPSA: 149.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.31
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (CID 160645518) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The InChIKey is JMCDBCWQBBXYGZ-GFZJOKKCSA-N. The full InChI is InChI=1S/C39H41ClF4N6O5S/c1-36(2,3)21-39(26-12-9-23(10-13-26)24-7-6-8-27(17-24)56(5,53)54)34(52)49(35(45)48-39)30(20-55-31(51)19-38(15-16-38)37(4,43)44)25-11-14-28(40)29(18-25)50-33(32(41)42)46-22-47-50/h6-14,17-18,22,30,32H,15-16,19-21H2,1-5H3,(H2,45,48)/t30-,39-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate has a molecular weight of 817.31 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is sourced from PubChem (CID 160645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).