N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide

C47H48N8O4S — CID 77400489

About N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide

N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide (PubChem CID 77400489) has the molecular formula C47H48N8O4S and a molecular weight of 821.02 g/mol. Its IUPAC name is N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
• PubChem CID: 77400489
• Molecular Formula: C47H48N8O4S
• Molecular Weight: 821.02 g/mol
• Exact Mass: 820.35
• IUPAC Name: N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
• SMILES: CN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NS(C)(=O)=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H48N8O4S/c1-53(2)43(37-14-8-5-9-15-37)47(57)55-29-11-17-41(55)45-49-31-39(51-45)35-26-22-33(23-27-35)19-18-32-20-24-34(25-21-32)38-30-48-44(50-38)40-16-10-28-54(40)46(56)42(52-60(3,58)59)36-12-6-4-7-13-36/h4-9,12-15,20-27,30-31,40-43,52H,10-11,16-17,28-29H2,1-3H3,(H,48,50)(H,49,51)
• InChIKey: LTYORLTZEHDZFC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 147.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.02
LogP ≤ 5	6.79
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-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide (CID 77400489) is N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide.

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

The canonical SMILES for N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide is CN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NS(C)(=O)=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is LTYORLTZEHDZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N8O4S/c1-53(2)43(37-14-8-5-9-15-37)47(57)55-29-11-17-41(55)45-49-31-39(51-45)35-26-22-33(23-27-35)19-18-32-20-24-34(25-21-32)38-30-48-44(50-38)40-16-10-28-54(40)46(56)42(52-60(3,58)59)36-12-6-4-7-13-36/h4-9,12-15,20-27,30-31,40-43,52H,10-11,16-17,28-29H2,1-3H3,(H,48,50)(H,49,51).

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

N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide has a molecular weight of 821.02 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide is sourced from PubChem (CID 77400489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).