methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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 67201095

About methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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 67201095) has the molecular formula C42H47F3N10O8 and a molecular weight of 876.89 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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: 67201095
• Molecular Formula: C42H47F3N10O8
• Molecular Weight: 876.89 g/mol
• Exact Mass: 876.35
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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: CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H46N10O6.C2HF3O2/c1-5-22(2)34(56-39(41)53)38(52)50-17-7-9-33(50)36-43-20-30(47-36)25-12-10-24(11-13-25)29-19-42-28-18-26(14-15-27(28)46-29)31-21-44-35(48-31)32-8-6-16-49(32)37(51)23(3)45-40(54)55-4;3-2(4,5)1(6)7/h10-15,18-23,32-34H,5-9,16-17H2,1-4H3,(H2,41,53)(H,43,47)(H,44,48)(H,45,54);(H,6,7)/t22?,23-,32+,33+,34+;/m1./s1
• InChIKey: JUWSXMLGVXSZPW-KWYHRMOASA-N
• XLogP: 6.29
• TPSA: 251.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• 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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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 67201095) is methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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 CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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 JUWSXMLGVXSZPW-KWYHRMOASA-N. The full InChI is InChI=1S/C40H46N10O6.C2HF3O2/c1-5-22(2)34(56-39(41)53)38(52)50-17-7-9-33(50)36-43-20-30(47-36)25-12-10-24(11-13-25)29-19-42-28-18-26(14-15-27(28)46-29)31-21-44-35(48-31)32-8-6-16-49(32)37(51)23(3)45-40(54)55-4;3-2(4,5)1(6)7/h10-15,18-23,32-34H,5-9,16-17H2,1-4H3,(H2,41,53)(H,43,47)(H,44,48)(H,45,54);(H,6,7)/t22?,23-,32+,33+,34+;/m1./s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]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 67201095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).