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

C44H49ClF2N6O7S — CID 159582387

IUPAC[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]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(NC(=O)OCc2ccccc2)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C44H49ClF2N6O7S/c1-41(2,3)26-44(32-17-14-29(15-18-32)20-21-43(6,7)61(8,57)58)38(55)53(39(51-44)50-40(56)60-24-30-12-10-9-11-13-30)35(25-59-36(54)23-42(4,5)37(46)47)31-16-19-33(45)34(22-31)52-28-48-27-49-52/h9-19,22,27-28,35,37H,23-26H2,1-8H3,(H,50,51,56)/t35-,44-/m1/s1
InChIKeyYJAOQINWKVBJNP-PVUKSDKOSA-N
MW879.43 g/mol
LogP7.82
Rot. Bonds13

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

[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate (PubChem CID 159582387) has the molecular formula C44H49ClF2N6O7S and a molecular weight of 879.43 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
PubChem CID159582387
Molecular FormulaC44H49ClF2N6O7S
Molecular Weight879.43 g/mol
Exact Mass878.30
IUPAC Name[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]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(NC(=O)OCc2ccccc2)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C44H49ClF2N6O7S/c1-41(2,3)26-44(32-17-14-29(15-18-32)20-21-43(6,7)61(8,57)58)38(55)53(39(51-44)50-40(56)60-24-30-12-10-9-11-13-30)35(25-59-36(54)23-42(4,5)37(46)47)31-16-19-33(45)34(22-31)52-28-48-27-49-52/h9-19,22,27-28,35,37H,23-26H2,1-8H3,(H,50,51,56)/t35-,44-/m1/s1
InChIKeyYJAOQINWKVBJNP-PVUKSDKOSA-N
XLogP7.82
TPSA162.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.43
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
The IUPAC name of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate (CID 159582387) is [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
The canonical SMILES for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]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(NC(=O)OCc2ccccc2)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-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
The InChIKey is YJAOQINWKVBJNP-PVUKSDKOSA-N. The full InChI is InChI=1S/C44H49ClF2N6O7S/c1-41(2,3)26-44(32-17-14-29(15-18-32)20-21-43(6,7)61(8,57)58)38(55)53(39(51-44)50-40(56)60-24-30-12-10-9-11-13-30)35(25-59-36(54)23-42(4,5)37(46)47)31-16-19-33(45)34(22-31)52-28-48-27-49-52/h9-19,22,27-28,35,37H,23-26H2,1-8H3,(H,50,51,56)/t35-,44-/m1/s1.
What are the key properties of [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?
[(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate has a molecular weight of 879.43 g/mol, XLogP of 7.82, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate is sourced from PubChem (CID 159582387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).