(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C46H50FN8O4+ — CID 91805236

About (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91805236) has the molecular formula C46H50FN8O4+ and a molecular weight of 797.96 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• PubChem CID: 91805236
• Molecular Formula: C46H50FN8O4+
• Molecular Weight: 797.96 g/mol
• Exact Mass: 797.39
• IUPAC Name: (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• SMILES: C[C@@H]1CCC[N+]1(C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)C(=O)[C@@H](c1ccccc1)N(C)C
• InChI: InChI=1S/C46H49FN8O4/c1-29-14-13-25-55(29,45(57)41(53(4)5)31-17-10-7-11-18-31)46(58)51-35-22-21-33(26-34(35)47)43-48-28-39(59-43)32-20-23-36-37(27-32)50-42(49-36)38-19-12-24-54(38)44(56)40(52(2)3)30-15-8-6-9-16-30/h6-11,15-18,20-23,26-29,38,40-41H,12-14,19,24-25H2,1-5H3,(H-,48,49,50,51,58)/p+1/t29-,38+,40-,41-,55?/m1/s1
• InChIKey: WFHJDATZHAQMSC-HFJQQMQRSA-O
• XLogP: 8.35
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91805236) is (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)C(=O)[C@@H](c1ccccc1)N(C)C.

What is the InChIKey of (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The InChIKey is WFHJDATZHAQMSC-HFJQQMQRSA-O. The full InChI is InChI=1S/C46H49FN8O4/c1-29-14-13-25-55(29,45(57)41(53(4)5)31-17-10-7-11-18-31)46(58)51-35-22-21-33(26-34(35)47)43-48-28-39(59-43)32-20-23-36-37(27-32)50-42(49-36)38-19-12-24-54(38)44(56)40(52(2)3)30-15-8-6-9-16-30/h6-11,15-18,20-23,26-29,38,40-41H,12-14,19,24-25H2,1-5H3,(H-,48,49,50,51,58)/p+1/t29-,38+,40-,41-,55?/m1/s1.

What are the key properties of (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 797.96 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91805236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).