[3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium

C46H49N8O4+ — CID 123335117

About [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium

[3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium (PubChem CID 123335117) has the molecular formula C46H49N8O4+ and a molecular weight of 777.95 g/mol. Its IUPAC name is [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium
• PubChem CID: 123335117
• Molecular Formula: C46H49N8O4+
• Molecular Weight: 777.95 g/mol
• Exact Mass: 777.39
• IUPAC Name: [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium
• SMILES: CN(C)C(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc(C5CCCN5C(=O)C(C=[N+](C)C)c5ccccc5)[nH]c4c3)o2)c1)c1ccccc1
• InChI: InChI=1S/C46H48N8O4/c1-51(2)29-35(30-14-7-5-8-15-30)45(56)53-24-12-20-38(53)42-49-36-23-22-32(27-37(36)50-42)40-28-47-44(58-40)33-18-11-19-34(26-33)48-43(55)39-21-13-25-54(39)46(57)41(52(3)4)31-16-9-6-10-17-31/h5-11,14-19,22-23,26-29,35,38-39,41H,12-13,20-21,24-25H2,1-4H3,(H-,48,49,50,55)/p+1
• InChIKey: RYRLHTUFPTWFDS-UHFFFAOYSA-O
• XLogP: 6.91
• TPSA: 130.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.95
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium?

The IUPAC name of [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium (CID 123335117) is [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium.

What is the SMILES notation for [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium?

The canonical SMILES for [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium is CN(C)C(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc(C5CCCN5C(=O)C(C=[N+](C)C)c5ccccc5)[nH]c4c3)o2)c1)c1ccccc1.

What is the InChIKey of [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium?

The InChIKey is RYRLHTUFPTWFDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H48N8O4/c1-51(2)29-35(30-14-7-5-8-15-30)45(56)53-24-12-20-38(53)42-49-36-23-22-32(27-37(36)50-42)40-28-47-44(58-40)33-18-11-19-34(26-33)48-43(55)39-21-13-25-54(39)46(57)41(52(3)4)31-16-9-6-10-17-31/h5-11,14-19,22-23,26-29,35,38-39,41H,12-13,20-21,24-25H2,1-4H3,(H-,48,49,50,55)/p+1.

What are the key properties of [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium?

[3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium has a molecular weight of 777.95 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium is sourced from PubChem (CID 123335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).