methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate

C41H45F4N5O6 — CID 58348558

About methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58348558) has the molecular formula C41H45F4N5O6 and a molecular weight of 779.83 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58348558
• Molecular Formula: C41H45F4N5O6
• Molecular Weight: 779.83 g/mol
• Exact Mass: 779.33
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1C1=Nc2ccc(C#Cc3ccc4nc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c4c3)cc2C1)C(C)C
• InChI: InChI=1S/C41H45F4N5O6/c1-22(2)27(16-35(51)55-5)38(53)49-20-40(42,43)18-33(49)32-15-26-13-24(9-11-29(26)46-32)7-8-25-10-12-30-31(14-25)48-37(47-30)34-19-41(44,45)21-50(34)39(54)28(23(3)4)17-36(52)56-6/h9-14,22-23,27-28,33-34H,15-21H2,1-6H3,(H,47,48)/t27-,28-,33-,34-/m0/s1
• InChIKey: MLRIKJBJOCVAMP-XKJABPBFSA-N
• XLogP: 6.41
• TPSA: 134.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.83
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58348558) is methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1C1=Nc2ccc(C#Cc3ccc4nc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c4c3)cc2C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is MLRIKJBJOCVAMP-XKJABPBFSA-N. The full InChI is InChI=1S/C41H45F4N5O6/c1-22(2)27(16-35(51)55-5)38(53)49-20-40(42,43)18-33(49)32-15-26-13-24(9-11-29(26)46-32)7-8-25-10-12-30-31(14-25)48-37(47-30)34-19-41(44,45)21-50(34)39(54)28(23(3)4)17-36(52)56-6/h9-14,22-23,27-28,33-34H,15-21H2,1-6H3,(H,47,48)/t27-,28-,33-,34-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 779.83 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[2-[2-[(2S)-4,4-difluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58348558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).