[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate

C36H43ClF2N6O5S — CID 159133173

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
SMILESCC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C36H43ClF2N6O5S/c1-33(2,3)20-36(25-12-9-23(10-13-25)15-16-35(6,7)51(8,48)49)31(47)45(32(40)43-36)28(19-50-29(46)18-34(4,5)30(38)39)24-11-14-26(37)27(17-24)44-22-41-21-42-44/h9-14,17,21-22,28,30H,18-20H2,1-8H3,(H2,40,43)/t28-,36-/m1/s1
InChIKeyKHDNKWSXOPVJQQ-XVODIUIHSA-N
MW745.29 g/mol
LogP5.85
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate (PubChem CID 159133173) has the molecular formula C36H43ClF2N6O5S and a molecular weight of 745.29 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
PubChem CID159133173
Molecular FormulaC36H43ClF2N6O5S
Molecular Weight745.29 g/mol
Exact Mass744.27
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
SMILESCC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C36H43ClF2N6O5S/c1-33(2,3)20-36(25-12-9-23(10-13-25)15-16-35(6,7)51(8,48)49)31(47)45(32(40)43-36)28(19-50-29(46)18-34(4,5)30(38)39)24-11-14-26(37)27(17-24)44-22-41-21-42-44/h9-14,17,21-22,28,30H,18-20H2,1-8H3,(H2,40,43)/t28-,36-/m1/s1
InChIKeyKHDNKWSXOPVJQQ-XVODIUIHSA-N
XLogP5.85
TPSA149.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate (CID 159133173) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate is CC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
The InChIKey is KHDNKWSXOPVJQQ-XVODIUIHSA-N. The full InChI is InChI=1S/C36H43ClF2N6O5S/c1-33(2,3)20-36(25-12-9-23(10-13-25)15-16-35(6,7)51(8,48)49)31(47)45(32(40)43-36)28(19-50-29(46)18-34(4,5)30(38)39)24-11-14-26(37)27(17-24)44-22-41-21-42-44/h9-14,17,21-22,28,30H,18-20H2,1-8H3,(H2,40,43)/t28-,36-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate has a molecular weight of 745.29 g/mol, XLogP of 5.85, 11 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-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate is sourced from PubChem (CID 159133173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).