methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate

C41H46F4N8O6 — CID 134570850

About methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate

methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate (PubChem CID 134570850) has the molecular formula C41H46F4N8O6 and a molecular weight of 822.86 g/mol. Its IUPAC name is methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate.

Molecular Properties

• Compound Name: methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate
• PubChem CID: 134570850
• Molecular Formula: C41H46F4N8O6
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.35
• IUPAC Name: methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate
• SMILES: COC(=O)/N=C/C(C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H46F4N8O6/c1-22(2)28(17-48-38(56)58-5)36(54)52-20-40(42,43)15-31(52)34-46-18-29(49-34)26-11-7-24(8-12-26)25-9-13-27(14-10-25)30-19-47-35(50-30)32-16-41(44,45)21-53(32)37(55)33(23(3)4)51-39(57)59-6/h7-14,17-19,22-23,28,31-33H,15-16,20-21H2,1-6H3,(H,46,49)(H,47,50)(H,51,57)/b48-17+/t28?,31-,32-,33-/m0/s1
• InChIKey: KVJPXXUINSDOTB-WEVHDRRQSA-N
• XLogP: 7.44
• TPSA: 174.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

The IUPAC name of methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate (CID 134570850) is methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate.

What is the SMILES notation for methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

The canonical SMILES for methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate is COC(=O)/N=C/C(C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

The InChIKey is KVJPXXUINSDOTB-WEVHDRRQSA-N. The full InChI is InChI=1S/C41H46F4N8O6/c1-22(2)28(17-48-38(56)58-5)36(54)52-20-40(42,43)15-31(52)34-46-18-29(49-34)26-11-7-24(8-12-26)25-9-13-27(14-10-25)30-19-47-35(50-30)32-16-41(44,45)21-53(32)37(55)33(23(3)4)51-39(57)59-6/h7-14,17-19,22-23,28,31-33H,15-16,20-21H2,1-6H3,(H,46,49)(H,47,50)(H,51,57)/b48-17+/t28?,31-,32-,33-/m0/s1.

What are the key properties of methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate?

methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate has a molecular weight of 822.86 g/mol, XLogP of 7.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (NE)-N-[2-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-3-methylbutylidene]carbamate is sourced from PubChem (CID 134570850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).