oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C48H65N7O9 — CID 51037891

About oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 51037891) has the molecular formula C48H65N7O9 and a molecular weight of 884.09 g/mol. Its IUPAC name is oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 51037891
• Molecular Formula: C48H65N7O9
• Molecular Weight: 884.09 g/mol
• Exact Mass: 883.48
• IUPAC Name: oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C(C)C)N(C)C(=O)OC5CCOCC5)[nH]4)cc3)cc2)C1)N(C)C(=O)OC1CCOCC1
• InChI: InChI=1S/C48H65N7O9/c1-30(2)41(52(5)47(59)63-37-18-24-61-25-19-37)45(57)54-23-17-35(29-54)44(56)50-36-15-13-33(14-16-36)32-9-11-34(12-10-32)39-28-49-43(51-39)40-8-7-22-55(40)46(58)42(31(3)4)53(6)48(60)64-38-20-26-62-27-21-38/h9-16,28,30-31,35,37-38,40-42H,7-8,17-27,29H2,1-6H3,(H,49,51)(H,50,56)/t35-,40-,41-,42+/m0/s1
• InChIKey: GFENYQXMDLWQBX-BGLGJTLUSA-N
• XLogP: 6.74
• TPSA: 175.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.09
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 51037891) is oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C(C)C)N(C)C(=O)OC5CCOCC5)[nH]4)cc3)cc2)C1)N(C)C(=O)OC1CCOCC1.

What is the InChIKey of oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is GFENYQXMDLWQBX-BGLGJTLUSA-N. The full InChI is InChI=1S/C48H65N7O9/c1-30(2)41(52(5)47(59)63-37-18-24-61-25-19-37)45(57)54-23-17-35(29-54)44(56)50-36-15-13-33(14-16-36)32-9-11-34(12-10-32)39-28-49-43(51-39)40-8-7-22-55(40)46(58)42(31(3)4)53(6)48(60)64-38-20-26-62-27-21-38/h9-16,28,30-31,35,37-38,40-42H,7-8,17-27,29H2,1-6H3,(H,49,51)(H,50,56)/t35-,40-,41-,42+/m0/s1.

What are the key properties of oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 884.09 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 51037891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).