(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(3-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 58490884

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(3-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-(3-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 58490884) 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-(3-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-(3-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: 58490884
• 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-(3-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(Cc1cccc(F)c1)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/c50-42-13-7-10-34(28-42)29-47(56)54-26-8-14-45(54)43-30-40(32-51-43)37-20-16-35(17-21-37)36-18-22-38(23-19-36)41-31-44(52-33-41)46-15-9-27-55(46)49(57)48(39-11-3-1-4-12-39)53-24-5-2-6-25-53/h1,3-4,7,10-13,16-23,28,32-33,45-46,48H,2,5-6,8-9,14-15,24-27,29-31H2/t45-,46-,48+/m0/s1
• InChIKey: AHSLQWJVPKDFEH-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-(3-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-(3-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 58490884) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(3-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-(3-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-(3-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(Cc1cccc(F)c1)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-(3-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 AHSLQWJVPKDFEH-GNROHGONSA-N. The full InChI is InChI=1S/C49H50FN5O2/c50-42-13-7-10-34(28-42)29-47(56)54-26-8-14-45(54)43-30-40(32-51-43)37-20-16-35(17-21-37)36-18-22-38(23-19-36)41-31-44(52-33-41)46-15-9-27-55(46)49(57)48(39-11-3-1-4-12-39)53-24-5-2-6-25-53/h1,3-4,7,10-13,16-23,28,32-33,45-46,48H,2,5-6,8-9,14-15,24-27,29-31H2/t45-,46-,48+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(3-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-(3-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-(3-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 58490884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).