N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide

C49H50N8O4S — CID 77400492

About N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide

N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide (PubChem CID 77400492) has the molecular formula C49H50N8O4S and a molecular weight of 847.06 g/mol. Its IUPAC name is N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide
• PubChem CID: 77400492
• Molecular Formula: C49H50N8O4S
• Molecular Weight: 847.06 g/mol
• Exact Mass: 846.37
• IUPAC Name: N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H50N8O4S/c1-62(60,61)54-44(38-12-4-2-5-13-38)48(58)56-30-10-16-42(56)46-50-32-40(52-46)36-24-20-34(21-25-36)18-19-35-22-26-37(27-23-35)41-33-51-47(53-41)43-17-11-31-57(43)49(59)45(55-28-8-9-29-55)39-14-6-3-7-15-39/h2-7,12-15,20-27,32-33,42-45,54H,8-11,16-17,28-31H2,1H3,(H,50,52)(H,51,53)
• InChIKey: NVPUEGZXRKOZQJ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 147.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.06
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide (CID 77400492) is N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N5CCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide?

The InChIKey is NVPUEGZXRKOZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N8O4S/c1-62(60,61)54-44(38-12-4-2-5-13-38)48(58)56-30-10-16-42(56)46-50-32-40(52-46)36-24-20-34(21-25-36)18-19-35-22-26-37(27-23-35)41-33-51-47(53-41)43-17-11-31-57(43)49(59)45(55-28-8-9-29-55)39-14-6-3-7-15-39/h2-7,12-15,20-27,32-33,42-45,54H,8-11,16-17,28-31H2,1H3,(H,50,52)(H,51,53).

What are the key properties of N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide?

N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide has a molecular weight of 847.06 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-phenyl-2-[2-[5-[4-[2-[4-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 77400492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).