(2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone

C52H59FN6O3 — CID 161094723

About (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone (PubChem CID 161094723) has the molecular formula C52H59FN6O3 and a molecular weight of 835.08 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 161094723
• Molecular Formula: C52H59FN6O3
• Molecular Weight: 835.08 g/mol
• Exact Mass: 834.46
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(CC)C(C(=O)N1C[C@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C52H59FN6O3/c1-5-56(6-2)49(39-15-11-9-12-16-39)51(61)58-33-43(53)29-47(58)45-27-41(31-54-45)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-28-46(55-32-42)48-30-44(60)34-59(48)52(62)50(57(7-3)8-4)40-17-13-10-14-18-40/h9-26,31-32,43-44,47-50,60H,5-8,27-30,33-34H2,1-4H3/t43-,44-,47+,48+,49?,50-/m1/s1
• InChIKey: UHQGDOGMHZZJQK-XWZMJRGFSA-N
• XLogP: 8.79
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.08
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone (CID 161094723) is (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone is CCN(CC)C(C(=O)N1C[C@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is UHQGDOGMHZZJQK-XWZMJRGFSA-N. The full InChI is InChI=1S/C52H59FN6O3/c1-5-56(6-2)49(39-15-11-9-12-16-39)51(61)58-33-43(53)29-47(58)45-27-41(31-54-45)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-28-46(55-32-42)48-30-44(60)34-59(48)52(62)50(57(7-3)8-4)40-17-13-10-14-18-40/h9-26,31-32,43-44,47-50,60H,5-8,27-30,33-34H2,1-4H3/t43-,44-,47+,48+,49?,50-/m1/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 835.08 g/mol, XLogP of 8.79, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 161094723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).