2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone

C52H58N8O2 — CID 86578555

About 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone

2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 86578555) has the molecular formula C52H58N8O2 and a molecular weight of 827.09 g/mol. Its IUPAC name is 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
• PubChem CID: 86578555
• Molecular Formula: C52H58N8O2
• Molecular Weight: 827.09 g/mol
• Exact Mass: 826.47
• IUPAC Name: 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
• SMILES: O=C(C(c1ccccc1)N1CCCCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C52H58N8O2/c61-51(47(41-15-5-1-6-16-41)57-29-9-3-10-30-57)59-33-13-19-45(59)49-53-35-43(55-49)39-25-21-37(22-26-39)38-23-27-40(28-24-38)44-36-54-50(56-44)46-20-14-34-60(46)52(62)48(42-17-7-2-8-18-42)58-31-11-4-12-32-58/h1-2,5-8,15-18,21-28,35-36,45-48H,3-4,9-14,19-20,29-34H2,(H,53,55)(H,54,56)/t45-,46-,47?,48?/m0/s1
• InChIKey: KTDHJRVKPDUSBY-QCSGVJIWSA-N
• XLogP: 9.92
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.09
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone (CID 86578555) is 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone is O=C(C(c1ccccc1)N1CCCCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?

The InChIKey is KTDHJRVKPDUSBY-QCSGVJIWSA-N. The full InChI is InChI=1S/C52H58N8O2/c61-51(47(41-15-5-1-6-16-41)57-29-9-3-10-30-57)59-33-13-19-45(59)49-53-35-43(55-49)39-25-21-37(22-26-39)38-23-27-40(28-24-38)44-36-54-50(56-44)46-20-14-34-60(46)52(62)48(42-17-7-2-8-18-42)58-31-11-4-12-32-58/h1-2,5-8,15-18,21-28,35-36,45-48H,3-4,9-14,19-20,29-34H2,(H,53,55)(H,54,56)/t45-,46-,47?,48?/m0/s1.

What are the key properties of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?

2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 827.09 g/mol, XLogP of 9.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 86578555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).