(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C52H58N8O3 — CID 59669152

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 59669152) has the molecular formula C52H58N8O3 and a molecular weight of 843.09 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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: (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 59669152
• Molecular Formula: C52H58N8O3
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.46
• IUPAC Name: (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: O=C(Cc1ccccc1CN1CCOCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C52H58N8O3/c61-48(33-42-13-5-6-14-43(42)36-57-29-31-63-32-30-57)59-27-9-15-46(59)50-53-34-44(55-50)39-21-17-37(18-22-39)38-19-23-40(24-20-38)45-35-54-51(56-45)47-16-10-28-60(47)52(62)49(41-11-3-1-4-12-41)58-25-7-2-8-26-58/h1,3-6,11-14,17-24,34-35,46-47,49H,2,7-10,15-16,25-33,36H2,(H,53,55)(H,54,56)/t46-,47-,49+/m0/s1
• InChIKey: NVUNJLGCPPIIDG-HLGWTGTNSA-N
• XLogP: 8.76
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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 (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 59669152) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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 (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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 (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is O=C(Cc1ccccc1CN1CCOCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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 NVUNJLGCPPIIDG-HLGWTGTNSA-N. The full InChI is InChI=1S/C52H58N8O3/c61-48(33-42-13-5-6-14-43(42)36-57-29-31-63-32-30-57)59-27-9-15-46(59)50-53-34-44(55-50)39-21-17-37(18-22-39)38-19-23-40(24-20-38)45-35-54-51(56-45)47-16-10-28-60(47)52(62)49(41-11-3-1-4-12-41)58-25-7-2-8-26-58/h1,3-6,11-14,17-24,34-35,46-47,49H,2,7-10,15-16,25-33,36H2,(H,53,55)(H,54,56)/t46-,47-,49+/m0/s1.

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

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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 843.09 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]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 59669152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).