methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C42H47F3N10O8 — CID 67201093

About methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67201093) has the molecular formula C42H47F3N10O8 and a molecular weight of 876.89 g/mol. Its IUPAC name is methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 67201093
• Molecular Formula: C42H47F3N10O8
• Molecular Weight: 876.89 g/mol
• Exact Mass: 876.35
• IUPAC Name: methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)N[C@H](C)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/C40H46N10O6.C2HF3O2/c1-22(2)40(4,56-38(41)53)37(52)50-17-7-9-33(50)35-43-20-30(47-35)25-12-10-24(11-13-25)29-19-42-28-18-26(14-15-27(28)46-29)31-21-44-34(48-31)32-8-6-16-49(32)36(51)23(3)45-39(54)55-5;3-2(4,5)1(6)7/h10-15,18-23,32-33H,6-9,16-17H2,1-5H3,(H2,41,53)(H,43,47)(H,44,48)(H,45,54);(H,6,7)/t23-,32?,33?,40+;/m1./s1
• InChIKey: XTQBMJKWBCFDCV-SYVDCALTSA-N
• XLogP: 6.29
• TPSA: 251.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.89
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 67201093) is methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)N[C@H](C)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-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is XTQBMJKWBCFDCV-SYVDCALTSA-N. The full InChI is InChI=1S/C40H46N10O6.C2HF3O2/c1-22(2)40(4,56-38(41)53)37(52)50-17-7-9-33(50)35-43-20-30(47-35)25-12-10-24(11-13-25)29-19-42-28-18-26(14-15-27(28)46-29)31-21-44-34(48-31)32-8-6-16-49(32)36(51)23(3)45-39(54)55-5;3-2(4,5)1(6)7/h10-15,18-23,32-33H,6-9,16-17H2,1-5H3,(H2,41,53)(H,43,47)(H,44,48)(H,45,54);(H,6,7)/t23-,32?,33?,40+;/m1./s1.

What are the key properties of methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 876.89 g/mol, XLogP of 6.29, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-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-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67201093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).