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

C51H58N8O2 — CID 86578713

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

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 86578713) has the molecular formula C51H58N8O2 and a molecular weight of 815.08 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 86578713
• Molecular Formula: C51H58N8O2
• Molecular Weight: 815.08 g/mol
• Exact Mass: 814.47
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: CCN(CC)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H58N8O2/c1-3-56(4-2)46(40-16-8-5-9-17-40)50(60)58-32-14-20-44(58)48-52-34-42(54-48)38-26-22-36(23-27-38)37-24-28-39(29-25-37)43-35-53-49(55-43)45-21-15-33-59(45)51(61)47(41-18-10-6-11-19-41)57-30-12-7-13-31-57/h5-6,8-11,16-19,22-29,34-35,44-47H,3-4,7,12-15,20-21,30-33H2,1-2H3,(H,52,54)(H,53,55)/t44-,45-,46?,47?/m0/s1
• InChIKey: RMQJWLMQNJHBGN-VTLMQUSKSA-N
• XLogP: 9.77
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.08
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 86578713) is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

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

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

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

The InChIKey is RMQJWLMQNJHBGN-VTLMQUSKSA-N. The full InChI is InChI=1S/C51H58N8O2/c1-3-56(4-2)46(40-16-8-5-9-17-40)50(60)58-32-14-20-44(58)48-52-34-42(54-48)38-26-22-36(23-27-38)37-24-28-39(29-25-37)43-35-53-49(55-43)45-21-15-33-59(45)51(61)47(41-18-10-6-11-19-41)57-30-12-7-13-31-57/h5-6,8-11,16-19,22-29,34-35,44-47H,3-4,7,12-15,20-21,30-33H2,1-2H3,(H,52,54)(H,53,55)/t44-,45-,46?,47?/m0/s1.

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

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 815.08 g/mol, XLogP of 9.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 86578713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).