methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid

C46H53F3N10O8 — CID 87307544

About methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid

methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 87307544) has the molecular formula C46H53F3N10O8 and a molecular weight of 930.99 g/mol. Its IUPAC name is methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 87307544
• Molecular Formula: C46H53F3N10O8
• Molecular Weight: 930.99 g/mol
• Exact Mass: 930.40
• IUPAC Name: methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)N(CC(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1)C1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H52N10O6.C2HF3O2/c1-26(2)44(3,60-42(45)57)41(56)53-20-8-12-37(53)40-47-23-34(50-40)28-15-13-27(14-16-28)33-22-46-32-21-29(17-18-31(32)49-33)35-24-48-39(51-35)36-11-7-19-52(36)38(55)25-54(43(58)59-4)30-9-5-6-10-30;3-2(4,5)1(6)7/h13-18,21-24,26,30,36-37H,5-12,19-20,25H2,1-4H3,(H2,45,57)(H,47,50)(H,48,51);(H,6,7)/t36?,37?,44-;/m0./s1
• InChIKey: FVCQOZVELQQAAJ-XNQUFHFBSA-N
• XLogP: 7.56
• TPSA: 242.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.99
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid (CID 87307544) is methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid is COC(=O)N(CC(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1)C1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid?

The InChIKey is FVCQOZVELQQAAJ-XNQUFHFBSA-N. The full InChI is InChI=1S/C44H52N10O6.C2HF3O2/c1-26(2)44(3,60-42(45)57)41(56)53-20-8-12-37(53)40-47-23-34(50-40)28-15-13-27(14-16-28)33-22-46-32-21-29(17-18-31(32)49-33)35-24-48-39(51-35)36-11-7-19-52(36)38(55)25-54(43(58)59-4)30-9-5-6-10-30;3-2(4,5)1(6)7/h13-18,21-24,26,30,36-37H,5-12,19-20,25H2,1-4H3,(H2,45,57)(H,47,50)(H,48,51);(H,6,7)/t36?,37?,44-;/m0./s1.

What are the key properties of methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid?

methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 930.99 g/mol, XLogP of 7.56, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[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]-2-oxoethyl]-N-cyclopentylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).