[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate

C41H47N11O6 — CID 123298498

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate (PubChem CID 123298498) has the molecular formula C41H47N11O6 and a molecular weight of 789.90 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
• PubChem CID: 123298498
• Molecular Formula: C41H47N11O6
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.37
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)CNC(C)=O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H47N11O6/c1-23(2)37(58-41(57)42-4)40(56)52-16-6-8-34(52)39-46-19-31(49-39)26-11-9-25(10-12-26)30-18-44-29-17-27(13-14-28(29)48-30)32-20-47-38(50-32)33-7-5-15-51(33)36(55)22-45-35(54)21-43-24(3)53/h9-14,17-20,23,33-34,37H,5-8,15-16,21-22H2,1-4H3,(H,42,57)(H,43,53)(H,45,54)(H,46,49)(H,47,50)/t33-,34-,37-/m0/s1
• InChIKey: RIYMWTPDPGIJDT-YSJNHPSYSA-N
• XLogP: 4.04
• TPSA: 220.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate (CID 123298498) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate is CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)CNC(C)=O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

The InChIKey is RIYMWTPDPGIJDT-YSJNHPSYSA-N. The full InChI is InChI=1S/C41H47N11O6/c1-23(2)37(58-41(57)42-4)40(56)52-16-6-8-34(52)39-46-19-31(49-39)26-11-9-25(10-12-26)30-18-44-29-17-27(13-14-28(29)48-30)32-20-47-38(50-32)33-7-5-15-51(33)36(55)22-45-35(54)21-43-24(3)53/h9-14,17-20,23,33-34,37H,5-8,15-16,21-22H2,1-4H3,(H,42,57)(H,43,53)(H,45,54)(H,46,49)(H,47,50)/t33-,34-,37-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate has a molecular weight of 789.90 g/mol, XLogP of 4.04, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate is sourced from PubChem (CID 123298498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).