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-oxobutan-2-yl]carbamate

C41H48N10O6 — CID 67202124

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-oxobutan-2-yl]carbamate

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-oxobutan-2-yl]carbamate (PubChem CID 67202124) has the molecular formula C41H48N10O6 and a molecular weight of 776.90 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-oxobutan-2-yl]carbamate.

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-oxobutan-2-yl]carbamate
• PubChem CID: 67202124
• Molecular Formula: C41H48N10O6
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.38
• 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-oxobutan-2-yl]carbamate
• SMILES: CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](CC)NC(=O)OC)[nH]5)ccc4n3)cc2)[nH]1
• InChI: InChI=1S/C41H48N10O6/c1-5-23(3)35(57-40(42)54)39(53)51-18-8-10-34(51)37-44-21-31(47-37)25-13-11-24(12-14-25)30-20-43-29-19-26(15-16-28(29)46-30)32-22-45-36(48-32)33-9-7-17-50(33)38(52)27(6-2)49-41(55)56-4/h11-16,19-23,27,33-35H,5-10,17-18H2,1-4H3,(H2,42,54)(H,44,47)(H,45,48)(H,49,55)/t23?,27-,33+,34+,35+/m1/s1
• InChIKey: QNJPOTSNAWAWOG-BPBCHEFHSA-N
• XLogP: 6.05
• TPSA: 214.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-oxobutan-2-yl]carbamate?

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-oxobutan-2-yl]carbamate (CID 67202124) 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-oxobutan-2-yl]carbamate.

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-oxobutan-2-yl]carbamate?

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-oxobutan-2-yl]carbamate is CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](CC)NC(=O)OC)[nH]5)ccc4n3)cc2)[nH]1.

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-oxobutan-2-yl]carbamate?

The InChIKey is QNJPOTSNAWAWOG-BPBCHEFHSA-N. The full InChI is InChI=1S/C41H48N10O6/c1-5-23(3)35(57-40(42)54)39(53)51-18-8-10-34(51)37-44-21-31(47-37)25-13-11-24(12-14-25)30-20-43-29-19-26(15-16-28(29)46-30)32-22-45-36(48-32)33-9-7-17-50(33)38(52)27(6-2)49-41(55)56-4/h11-16,19-23,27,33-35H,5-10,17-18H2,1-4H3,(H2,42,54)(H,44,47)(H,45,48)(H,49,55)/t23?,27-,33+,34+,35+/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-oxobutan-2-yl]carbamate?

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-oxobutan-2-yl]carbamate has a molecular weight of 776.90 g/mol, XLogP of 6.05, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67202124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).