(2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone

C54H60N6O2 — CID 58490542

About (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone

(2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 58490542) has the molecular formula C54H60N6O2 and a molecular weight of 825.11 g/mol. Its IUPAC name is (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 58490542
• Molecular Formula: C54H60N6O2
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.48
• IUPAC Name: (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: O=C(Cc1ccccc1CN1CCCC1)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1
• InChI: InChI=1S/C54H60N6O2/c61-52(35-44-15-5-6-16-45(44)38-57-27-9-10-28-57)59-31-11-17-50(59)48-33-46(36-55-48)41-23-19-39(20-24-41)40-21-25-42(26-22-40)47-34-49(56-37-47)51-18-12-32-60(51)54(62)53(43-13-3-1-4-14-43)58-29-7-2-8-30-58/h1,3-6,13-16,19-26,36-37,50-51,53H,2,7-12,17-18,27-35,38H2/t50-,51-,53+/m0/s1
• InChIKey: ZBUIVBLZHSVSPH-HJHWQZDWSA-N
• XLogP: 9.77
• TPSA: 71.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone (CID 58490542) is (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1CN1CCCC1)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1.

What is the InChIKey of (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is ZBUIVBLZHSVSPH-HJHWQZDWSA-N. The full InChI is InChI=1S/C54H60N6O2/c61-52(35-44-15-5-6-16-45(44)38-57-27-9-10-28-57)59-31-11-17-50(59)48-33-46(36-55-48)41-23-19-39(20-24-41)40-21-25-42(26-22-40)47-34-49(56-37-47)51-18-12-32-60(51)54(62)53(43-13-3-1-4-14-43)58-29-7-2-8-30-58/h1,3-6,13-16,19-26,36-37,50-51,53H,2,7-12,17-18,27-35,38H2/t50-,51-,53+/m0/s1.

What are the key properties of (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

(2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 825.11 g/mol, XLogP of 9.77, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58490542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).