methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C43H49F3N10O8 — CID 67202121

About methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67202121) has the molecular formula C43H49F3N10O8 and a molecular weight of 890.92 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 67202121
• Molecular Formula: C43H49F3N10O8
• Molecular Weight: 890.92 g/mol
• Exact Mass: 890.37
• IUPAC Name: methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H48N10O6.C2HF3O2/c1-6-27(49-40(55)56-5)37(52)50-17-7-9-33(50)35-45-22-32(48-35)26-15-16-28-29(19-26)43-20-30(46-28)24-11-13-25(14-12-24)31-21-44-36(47-31)34-10-8-18-51(34)38(53)41(4,23(2)3)57-39(42)54;3-2(4,5)1(6)7/h11-16,19-23,27,33-34H,6-10,17-18H2,1-5H3,(H2,42,54)(H,44,47)(H,45,48)(H,49,55);(H,6,7)/t27?,33?,34?,41-;/m0./s1
• InChIKey: CJCJERBITSZNKK-PSHSWIFYSA-N
• XLogP: 6.68
• TPSA: 251.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.92
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 67202121) is methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is CJCJERBITSZNKK-PSHSWIFYSA-N. The full InChI is InChI=1S/C41H48N10O6.C2HF3O2/c1-6-27(49-40(55)56-5)37(52)50-17-7-9-33(50)35-45-22-32(48-35)26-15-16-28-29(19-26)43-20-30(46-28)24-11-13-25(14-12-24)31-21-44-36(47-31)34-10-8-18-51(34)38(53)41(4,23(2)3)57-39(42)54;3-2(4,5)1(6)7/h11-16,19-23,27,33-34H,6-10,17-18H2,1-5H3,(H2,42,54)(H,44,47)(H,45,48)(H,49,55);(H,6,7)/t27?,33?,34?,41-;/m0./s1.

What are the key properties of methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 890.92 g/mol, XLogP of 6.68, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67202121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).