2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C47H50N8O3 — CID 90122175

About 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 90122175) has the molecular formula C47H50N8O3 and a molecular weight of 774.97 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 90122175
• Molecular Formula: C47H50N8O3
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.40
• IUPAC Name: 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(N6CCOCC6)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H50N8O3/c1-52(2)43(36-8-4-3-5-9-36)47(57)55-25-7-11-42(55)45-49-31-40(51-45)35-18-14-33(15-19-35)32-12-16-34(17-13-32)39-30-48-44(50-39)41-10-6-24-54(41)46(56)37-20-22-38(23-21-37)53-26-28-58-29-27-53/h3-5,8-9,12-23,30-31,41-43H,6-7,10-11,24-29H2,1-2H3,(H,48,50)(H,49,51)/t41-,42-,43?/m0/s1
• InChIKey: WKRJFKOBEYWKEY-PIGVCAKBSA-N
• XLogP: 7.91
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 90122175) is 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(N6CCOCC6)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is WKRJFKOBEYWKEY-PIGVCAKBSA-N. The full InChI is InChI=1S/C47H50N8O3/c1-52(2)43(36-8-4-3-5-9-36)47(57)55-25-7-11-42(55)45-49-31-40(51-45)35-18-14-33(15-19-35)32-12-16-34(17-13-32)39-30-48-44(50-39)41-10-6-24-54(41)46(56)37-20-22-38(23-21-37)53-26-28-58-29-27-53/h3-5,8-9,12-23,30-31,41-43H,6-7,10-11,24-29H2,1-2H3,(H,48,50)(H,49,51)/t41-,42-,43?/m0/s1.

What are the key properties of 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 774.97 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 90122175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).