[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)cyclohexa-2,4-dien-1-yl]-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

C35H44ClF2N7O5S — CID 139304892

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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 139304892) has the molecular formula C35H44ClF2N7O5S and a molecular weight of 748.30 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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: 139304892
• Molecular Formula: C35H44ClF2N7O5S
• Molecular Weight: 748.30 g/mol
• Exact Mass: 747.28
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)cyclohexa-2,4-dien-1-yl]-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
• SMILES: CC(C)(C)C[C@]1(C2C=CC(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
• InChI: InChI=1S/C35H44ClF2N7O5S/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/h9-12,14,17,20-21,24,27-28H,13,18-19H2,1-8H3,(H2,39,42)(H,43,47)/t24?,27-,35-/m1/s1
• InChIKey: OFXQVJTYUOBWKF-UIQGNJLWSA-N
• XLogP: 5.39
• TPSA: 161.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.30
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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 139304892) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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(C2C=CC(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)cyclohexa-2,4-dien-1-yl]-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 OFXQVJTYUOBWKF-UIQGNJLWSA-N. The full InChI is InChI=1S/C35H44ClF2N7O5S/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/h9-12,14,17,20-21,24,27-28H,13,18-19H2,1-8H3,(H2,39,42)(H,43,47)/t24?,27-,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)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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 748.30 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)cyclohexa-2,4-dien-1-yl]-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 139304892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).