(2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C45H45Cl2N7O2 — CID 58490423

About (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

(2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 58490423) has the molecular formula C45H45Cl2N7O2 and a molecular weight of 786.81 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 58490423
• Molecular Formula: C45H45Cl2N7O2
• Molecular Weight: 786.81 g/mol
• Exact Mass: 785.30
• IUPAC Name: (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5Cl)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C45H45Cl2N7O2/c1-28(33-10-4-6-12-35(33)46)44(55)53-24-8-14-39(53)42-48-26-37(50-42)31-20-16-29(17-21-31)30-18-22-32(23-19-30)38-27-49-43(51-38)40-15-9-25-54(40)45(56)41(52(2)3)34-11-5-7-13-36(34)47/h4-7,10-13,16-23,26-28,39-41H,8-9,14-15,24-25H2,1-3H3,(H,48,50)(H,49,51)/t28-,39+,40+,41-/m1/s1
• InChIKey: AIIJVJSPSCDICN-RFMSTKJOSA-N
• XLogP: 9.87
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.81
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 58490423) is (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5Cl)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1Cl.

What is the InChIKey of (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is AIIJVJSPSCDICN-RFMSTKJOSA-N. The full InChI is InChI=1S/C45H45Cl2N7O2/c1-28(33-10-4-6-12-35(33)46)44(55)53-24-8-14-39(53)42-48-26-37(50-42)31-20-16-29(17-21-31)30-18-22-32(23-19-30)38-27-49-43(51-38)40-15-9-25-54(40)45(56)41(52(2)3)34-11-5-7-13-36(34)47/h4-7,10-13,16-23,26-28,39-41H,8-9,14-15,24-25H2,1-3H3,(H,48,50)(H,49,51)/t28-,39+,40+,41-/m1/s1.

What are the key properties of (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

(2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 786.81 g/mol, XLogP of 9.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-chlorophenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58490423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).