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

C49H50FN5O2 — CID 58490802

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)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-fluorophenyl)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 58490802) has the molecular formula C49H50FN5O2 and a molecular weight of 759.97 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)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-fluorophenyl)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: 58490802
• Molecular Formula: C49H50FN5O2
• Molecular Weight: 759.97 g/mol
• Exact Mass: 759.39
• IUPAC Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: O=C(Cc1ccccc1F)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/C49H50FN5O2/c50-42-14-6-5-13-39(42)31-47(56)54-27-9-15-45(54)43-29-40(32-51-43)36-21-17-34(18-22-36)35-19-23-37(24-20-35)41-30-44(52-33-41)46-16-10-28-55(46)49(57)48(38-11-3-1-4-12-38)53-25-7-2-8-26-53/h1,3-6,11-14,17-24,32-33,45-46,48H,2,7-10,15-16,25-31H2/t45-,46-,48+/m0/s1
• InChIKey: ZZYOMWWAMYZHJR-GNROHGONSA-N
• XLogP: 9.32
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.97
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)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-fluorophenyl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 58490802) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is O=C(Cc1ccccc1F)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-fluorophenyl)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 ZZYOMWWAMYZHJR-GNROHGONSA-N. The full InChI is InChI=1S/C49H50FN5O2/c50-42-14-6-5-13-39(42)31-47(56)54-27-9-15-45(54)43-29-40(32-51-43)36-21-17-34(18-22-36)35-19-23-37(24-20-35)41-30-44(52-33-41)46-16-10-28-55(46)49(57)48(38-11-3-1-4-12-38)53-25-7-2-8-26-53/h1,3-6,11-14,17-24,32-33,45-46,48H,2,7-10,15-16,25-31H2/t45-,46-,48+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)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-fluorophenyl)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 759.97 g/mol, XLogP of 9.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)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 58490802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).