methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

C41H42N6O6 — CID 58348795

About methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 58348795) has the molecular formula C41H42N6O6 and a molecular weight of 714.82 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• PubChem CID: 58348795
• Molecular Formula: C41H42N6O6
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.32
• IUPAC Name: methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• SMILES: COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C41H42N6O6/c1-25(21-36(48)52-2)40(50)46-19-7-11-34(46)38-42-30-17-15-26(22-32(30)44-38)13-14-27-16-18-31-33(23-27)45-39(43-31)35-12-8-20-47(35)41(51)29(24-37(49)53-3)28-9-5-4-6-10-28/h4-6,9-10,15-18,22-23,25,29,34-35H,7-8,11-12,19-21,24H2,1-3H3,(H,42,44)(H,43,45)/t25-,29-,34+,35+/m1/s1
• InChIKey: BRZZGZHIKULBLC-FDAYNRBDSA-N
• XLogP: 5.71
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 58348795) is methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

What is the SMILES notation for methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The InChIKey is BRZZGZHIKULBLC-FDAYNRBDSA-N. The full InChI is InChI=1S/C41H42N6O6/c1-25(21-36(48)52-2)40(50)46-19-7-11-34(46)38-42-30-17-15-26(22-32(30)44-38)13-14-27-16-18-31-33(23-27)45-39(43-31)35-12-8-20-47(35)41(51)29(24-37(49)53-3)28-9-5-4-6-10-28/h4-6,9-10,15-18,22-23,25,29,34-35H,7-8,11-12,19-21,24H2,1-3H3,(H,42,44)(H,43,45)/t25-,29-,34+,35+/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 714.82 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 58348795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).