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

C36H40N6O6 — CID 58348518

About methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]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-2-methyl-4-oxobutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 58348518) has the molecular formula C36H40N6O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]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-2-methyl-4-oxobutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• PubChem CID: 58348518
• Molecular Formula: C36H40N6O6
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]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](C)CC(=O)OC)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C36H40N6O6/c1-21(17-31(43)47-3)35(45)41-15-5-7-29(41)33-37-25-13-11-23(19-27(25)39-33)9-10-24-12-14-26-28(20-24)40-34(38-26)30-8-6-16-42(30)36(46)22(2)18-32(44)48-4/h11-14,19-22,29-30H,5-8,15-18H2,1-4H3,(H,37,39)(H,38,40)/t21-,22-,29+,30+/m1/s1
• InChIKey: LIDHENJTACGCOU-UFDDTGEXSA-N
• XLogP: 4.56
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	4.56
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-2-methyl-4-oxobutanoyl]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-2-methyl-4-oxobutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 58348518) is methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]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-2-methyl-4-oxobutanoyl]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-2-methyl-4-oxobutanoyl]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](C)CC(=O)OC)[nH]c4c3)cc2[nH]1.

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

The InChIKey is LIDHENJTACGCOU-UFDDTGEXSA-N. The full InChI is InChI=1S/C36H40N6O6/c1-21(17-31(43)47-3)35(45)41-15-5-7-29(41)33-37-25-13-11-23(19-27(25)39-33)9-10-24-12-14-26-28(20-24)40-34(38-26)30-8-6-16-42(30)36(46)22(2)18-32(44)48-4/h11-14,19-22,29-30H,5-8,15-18H2,1-4H3,(H,37,39)(H,38,40)/t21-,22-,29+,30+/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]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-2-methyl-4-oxobutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 652.75 g/mol, XLogP of 4.56, 8 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-2-methyl-4-oxobutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 58348518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).