methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H47N7O4 — CID 58300299

About methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58300299) has the molecular formula C41H47N7O4 and a molecular weight of 701.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58300299
• Molecular Formula: C41H47N7O4
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CC(=C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)[C@@H](C)C(C)C)C1
• InChI: InChI=1S/C41H47N7O4/c1-23(2)27(7)39(49)47-21-25(5)17-34(47)37-42-20-33(45-37)30-14-11-28(12-15-30)9-10-29-13-16-31-32(19-29)44-38(43-31)35-18-26(6)22-48(35)40(50)36(24(3)4)46-41(51)52-8/h11-16,19-20,23-24,27,34-36H,5-6,17-18,21-22H2,1-4,7-8H3,(H,42,45)(H,43,44)(H,46,51)/t27-,34-,35-,36-/m0/s1
• InChIKey: KYJZJYXPDGBSMW-HGRBSAOYSA-N
• XLogP: 6.68
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58300299) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CC(=C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)[C@@H](C)C(C)C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KYJZJYXPDGBSMW-HGRBSAOYSA-N. The full InChI is InChI=1S/C41H47N7O4/c1-23(2)27(7)39(49)47-21-25(5)17-34(47)37-42-20-33(45-37)30-14-11-28(12-15-30)9-10-29-13-16-31-32(19-29)44-38(43-31)35-18-26(6)22-48(35)40(50)36(24(3)4)46-41(51)52-8/h11-16,19-20,23-24,27,34-36H,5-6,17-18,21-22H2,1-4,7-8H3,(H,42,45)(H,43,44)(H,46,51)/t27-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 701.87 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).