methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H49F3N8O6 — CID 67464811

About methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67464811) has the molecular formula C41H49F3N8O6 and a molecular weight of 806.89 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67464811
• Molecular Formula: C41H49F3N8O6
• Molecular Weight: 806.89 g/mol
• Exact Mass: 806.37
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H49F3N8O6/c1-22(2)31(49-39(56)57-6)36(53)51-19-7-9-29(51)34-46-21-28(47-34)26-15-11-24(12-16-26)25-13-17-27(18-14-25)32-33(41(42,43)44)50-35(48-32)30-10-8-20-52(30)37(54)40(5,23(3)4)58-38(45)55/h11-18,21-23,29-31H,7-10,19-20H2,1-6H3,(H2,45,55)(H,46,47)(H,48,50)(H,49,56)/t29?,30-,31?,40-/m0/s1
• InChIKey: NARMJNBCSZOBFV-DDZAPMDPSA-N
• XLogP: 7.37
• TPSA: 188.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.89
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67464811) is methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NARMJNBCSZOBFV-DDZAPMDPSA-N. The full InChI is InChI=1S/C41H49F3N8O6/c1-22(2)31(49-39(56)57-6)36(53)51-19-7-9-29(51)34-46-21-28(47-34)26-15-11-24(12-16-26)25-13-17-27(18-14-25)32-33(41(42,43)44)50-35(48-32)30-10-8-20-52(30)37(54)40(5,23(3)4)58-38(45)55/h11-18,21-23,29-31H,7-10,19-20H2,1-6H3,(H2,45,55)(H,46,47)(H,48,50)(H,49,56)/t29?,30-,31?,40-/m0/s1.

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 806.89 g/mol, XLogP of 7.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67464811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).