methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

C52H64N6O7 — CID 58451485

About methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 58451485) has the molecular formula C52H64N6O7 and a molecular weight of 885.12 g/mol. Its IUPAC name is methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• PubChem CID: 58451485
• Molecular Formula: C52H64N6O7
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.48
• IUPAC Name: methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(C)=O)C5CCOCC5)[nH]4)cc3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C52H64N6O7/c1-33(59)55-47(39-19-23-65-24-20-39)50(62)58-32-52(4,5)28-45(58)48-54-30-43(56-48)38-15-11-35(12-16-38)8-7-34-9-13-36(14-10-34)40-25-42(53-29-40)44-27-51(2,3)31-57(44)49(61)41(26-46(60)63-6)37-17-21-64-22-18-37/h9-16,29-30,37,39,41,44-45,47H,17-28,31-32H2,1-6H3,(H,54,56)(H,55,59)/t41-,44-,45-,47-/m0/s1
• InChIKey: FIFONSCQTZVGGW-BCGBHUGFSA-N
• XLogP: 7.13
• TPSA: 155.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 58451485) is methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1CC(C)(C)C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(C)=O)C5CCOCC5)[nH]4)cc3)cc2)C1)C1CCOCC1.

What is the InChIKey of methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The InChIKey is FIFONSCQTZVGGW-BCGBHUGFSA-N. The full InChI is InChI=1S/C52H64N6O7/c1-33(59)55-47(39-19-23-65-24-20-39)50(62)58-32-52(4,5)28-45(58)48-54-30-43(56-48)38-15-11-35(12-16-38)8-7-34-9-13-36(14-10-34)40-25-42(53-29-40)44-27-51(2,3)31-57(44)49(61)41(26-46(60)63-6)37-17-21-64-22-18-37/h9-16,29-30,37,39,41,44-45,47H,17-28,31-32H2,1-6H3,(H,54,56)(H,55,59)/t41-,44-,45-,47-/m0/s1.

What are the key properties of methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate has a molecular weight of 885.12 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 58451485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).