1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C42H40N6O3 — CID 123703219

About 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 123703219) has the molecular formula C42H40N6O3 and a molecular weight of 676.82 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 123703219
• Molecular Formula: C42H40N6O3
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.32
• IUPAC Name: 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: O=C(CN1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C42H40N6O3/c49-39(31-12-5-2-6-13-31)28-47-22-8-16-37(47)41-43-26-35(45-41)30-18-20-33(21-19-30)51-34-15-7-14-32(25-34)36-27-44-42(46-36)38-17-9-23-48(38)40(50)24-29-10-3-1-4-11-29/h1-7,10-15,18-21,25-27,37-38H,8-9,16-17,22-24,28H2,(H,43,45)(H,44,46)/t37-,38-/m0/s1
• InChIKey: RXSKAOPVEWVENQ-UWXQCODUSA-N
• XLogP: 8.19
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 123703219) is 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(CN1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is RXSKAOPVEWVENQ-UWXQCODUSA-N. The full InChI is InChI=1S/C42H40N6O3/c49-39(31-12-5-2-6-13-31)28-47-22-8-16-37(47)41-43-26-35(45-41)30-18-20-33(21-19-30)51-34-15-7-14-32(25-34)36-27-44-42(46-36)38-17-9-23-48(38)40(50)24-29-10-3-1-4-11-29/h1-7,10-15,18-21,25-27,37-38H,8-9,16-17,22-24,28H2,(H,43,45)(H,44,46)/t37-,38-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 676.82 g/mol, XLogP of 8.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[3-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 123703219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).