methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H48N10O6 — CID 123681744

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123681744) has the molecular formula C41H48N10O6 and a molecular weight of 776.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123681744
• Molecular Formula: C41H48N10O6
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cnc3c2)[nH]1
• InChI: InChI=1S/C41H48N10O6/c1-6-27(48-40(54)56-4)38(52)50-17-7-9-33(50)36-44-22-32(47-36)26-15-16-28-29(19-26)42-20-30(45-28)24-11-13-25(14-12-24)31-21-43-37(46-31)34-10-8-18-51(34)39(53)35(23(2)3)49-41(55)57-5/h11-16,19-23,27,33-35H,6-10,17-18H2,1-5H3,(H,43,46)(H,44,47)(H,48,54)(H,49,55)/t27-,33+,34+,35+/m1/s1
• InChIKey: MTKDYTGAOSVLAI-MKSCRSGLSA-N
• XLogP: 5.92
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123681744) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cnc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MTKDYTGAOSVLAI-MKSCRSGLSA-N. The full InChI is InChI=1S/C41H48N10O6/c1-6-27(48-40(54)56-4)38(52)50-17-7-9-33(50)36-44-22-32(47-36)26-15-16-28-29(19-26)42-20-30(45-28)24-11-13-25(14-12-24)31-21-43-37(46-31)34-10-8-18-51(34)39(53)35(23(2)3)49-41(55)57-5/h11-16,19-23,27,33-35H,6-10,17-18H2,1-5H3,(H,43,46)(H,44,47)(H,48,54)(H,49,55)/t27-,33+,34+,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 776.90 g/mol, XLogP of 5.92, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123681744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).