(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C52H58N6O2 — CID 58490539

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 58490539) has the molecular formula C52H58N6O2 and a molecular weight of 799.08 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 58490539
• Molecular Formula: C52H58N6O2
• Molecular Weight: 799.08 g/mol
• Exact Mass: 798.46
• IUPAC Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: CN(C)Cc1ccccc1CC(=O)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/C52H58N6O2/c1-55(2)36-43-16-8-7-15-42(43)33-50(59)57-29-11-17-48(57)46-31-44(34-53-46)39-23-19-37(20-24-39)38-21-25-40(26-22-38)45-32-47(54-35-45)49-18-12-30-58(49)52(60)51(41-13-5-3-6-14-41)56-27-9-4-10-28-56/h3,5-8,13-16,19-26,34-35,48-49,51H,4,9-12,17-18,27-33,36H2,1-2H3/t48-,49-,51+/m0/s1
• InChIKey: SXBFMWCRNDZXDH-NQINQISWSA-N
• XLogP: 9.24
• TPSA: 71.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.08
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 58490539) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

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

The canonical SMILES for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is CN(C)Cc1ccccc1CC(=O)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)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The InChIKey is SXBFMWCRNDZXDH-NQINQISWSA-N. The full InChI is InChI=1S/C52H58N6O2/c1-55(2)36-43-16-8-7-15-42(43)33-50(59)57-29-11-17-48(57)46-31-44(34-53-46)39-23-19-37(20-24-39)38-21-25-40(26-22-38)45-32-47(54-35-45)49-18-12-30-58(49)52(60)51(41-13-5-3-6-14-41)56-27-9-4-10-28-56/h3,5-8,13-16,19-26,34-35,48-49,51H,4,9-12,17-18,27-33,36H2,1-2H3/t48-,49-,51+/m0/s1.

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

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 799.08 g/mol, XLogP of 9.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-[2-[(dimethylamino)methyl]phenyl]acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 58490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).