[(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone

C45H44N8O2 — CID 53240738

About [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone

[(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 53240738) has the molecular formula C45H44N8O2 and a molecular weight of 728.90 g/mol. Its IUPAC name is [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
• PubChem CID: 53240738
• Molecular Formula: C45H44N8O2
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.36
• IUPAC Name: [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
• SMILES: C=C1C[C@@H](c2nc3ccc(C#Cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)c6ccc(N(C)C)cc6)[nH]5)cc4)cc3[nH]2)N(C(=O)c2ccc(N(C)C)cc2)C1
• InChI: InChI=1S/C45H44N8O2/c1-29-25-41(53(28-29)45(55)34-17-21-36(22-18-34)51(4)5)43-47-37-23-12-31(26-38(37)48-43)9-8-30-10-13-32(14-11-30)39-27-46-42(49-39)40-7-6-24-52(40)44(54)33-15-19-35(20-16-33)50(2)3/h10-23,26-27,40-41H,1,6-7,24-25,28H2,2-5H3,(H,46,49)(H,47,48)/t40-,41-/m0/s1
• InChIKey: SSEIIDYTORQJDD-YATWDLPUSA-N
• XLogP: 7.61
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?

The IUPAC name of [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 53240738) is [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?

The canonical SMILES for [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone is C=C1C[C@@H](c2nc3ccc(C#Cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)c6ccc(N(C)C)cc6)[nH]5)cc4)cc3[nH]2)N(C(=O)c2ccc(N(C)C)cc2)C1.

What is the InChIKey of [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?

The InChIKey is SSEIIDYTORQJDD-YATWDLPUSA-N. The full InChI is InChI=1S/C45H44N8O2/c1-29-25-41(53(28-29)45(55)34-17-21-36(22-18-34)51(4)5)43-47-37-23-12-31(26-38(37)48-43)9-8-30-10-13-32(14-11-30)39-27-46-42(49-39)40-7-6-24-52(40)44(54)33-15-19-35(20-16-33)50(2)3/h10-23,26-27,40-41H,1,6-7,24-25,28H2,2-5H3,(H,46,49)(H,47,48)/t40-,41-/m0/s1.

What are the key properties of [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone?

[(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 728.90 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[4-[2-[2-[(2S)-1-[4-(dimethylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 53240738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).