methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C52H53N9O5 — CID 70650197

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70650197) has the molecular formula C52H53N9O5 and a molecular weight of 884.05 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 70650197
• Molecular Formula: C52H53N9O5
• Molecular Weight: 884.05 g/mol
• Exact Mass: 883.42
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCN5C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C52H53N9O5/c1-59-29-9-18-44(59)49(62)57-45(38-12-5-3-6-13-38)50(63)60-30-10-16-42(60)47-53-32-40(55-47)36-25-21-34(22-26-36)19-20-35-23-27-37(28-24-35)41-33-54-48(56-41)43-17-11-31-61(43)51(64)46(58-52(65)66-2)39-14-7-4-8-15-39/h3-8,12-15,21-28,32-33,42-46H,9-11,16-18,29-31H2,1-2H3,(H,53,55)(H,54,56)(H,57,62)(H,58,65)/t42-,43-,44?,45+,46+/m0/s1
• InChIKey: SOFUMIGDDBTOAU-GGDJHKTPSA-N
• XLogP: 7.24
• TPSA: 168.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.05
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
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 N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70650197) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCN5C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is SOFUMIGDDBTOAU-GGDJHKTPSA-N. The full InChI is InChI=1S/C52H53N9O5/c1-59-29-9-18-44(59)49(62)57-45(38-12-5-3-6-13-38)50(63)60-30-10-16-42(60)47-53-32-40(55-47)36-25-21-34(22-26-36)19-20-35-23-27-37(28-24-35)41-33-54-48(56-41)43-17-11-31-61(43)51(64)46(58-52(65)66-2)39-14-7-4-8-15-39/h3-8,12-15,21-28,32-33,42-46H,9-11,16-18,29-31H2,1-2H3,(H,53,55)(H,54,56)(H,57,62)(H,58,65)/t42-,43-,44?,45+,46+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 884.05 g/mol, XLogP of 7.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70650197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).