[(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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

C35H42ClF2N7O5S — CID 138552062

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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C35H42ClF2N7O5S/c1-32(2,3)19-35(24-12-9-22(10-13-24)15-16-33(4,5)51(8,48)49)29(46)45(30(39)42-35)27(18-50-31(47)43-34(6,7)28(37)38)23-11-14-25(36)26(17-23)44-21-40-20-41-44/h9-14,17,20-21,27-28H,18-19H2,1-8H3,(H2,39,42)(H,43,47)/t27-,35-/m1/s1
InChIKeyIGNUPIWYJJQPNO-QYTMHSNXSA-N
MW746.28 g/mol
LogP5.39
Rot. Bonds10

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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

[(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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138552062) has the molecular formula C35H42ClF2N7O5S and a molecular weight of 746.28 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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
PubChem CID138552062
Molecular FormulaC35H42ClF2N7O5S
Molecular Weight746.28 g/mol
Exact Mass745.26
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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C35H42ClF2N7O5S/c1-32(2,3)19-35(24-12-9-22(10-13-24)15-16-33(4,5)51(8,48)49)29(46)45(30(39)42-35)27(18-50-31(47)43-34(6,7)28(37)38)23-11-14-25(36)26(17-23)44-21-40-20-41-44/h9-14,17,20-21,27-28H,18-19H2,1-8H3,(H2,39,42)(H,43,47)/t27-,35-/m1/s1
InChIKeyIGNUPIWYJJQPNO-QYTMHSNXSA-N
XLogP5.39
TPSA161.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.28
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 138552062) 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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.
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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate 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)NC(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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is IGNUPIWYJJQPNO-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H42ClF2N7O5S/c1-32(2,3)19-35(24-12-9-22(10-13-24)15-16-33(4,5)51(8,48)49)29(46)45(30(39)42-35)27(18-50-31(47)43-34(6,7)28(37)38)23-11-14-25(36)26(17-23)44-21-40-20-41-44/h9-14,17,20-21,27-28H,18-19H2,1-8H3,(H2,39,42)(H,43,47)/t27-,35-/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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
[(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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 746.28 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 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] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138552062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).