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

C48H50F2N6O2 — CID 58490773

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

(2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58490773) has the molecular formula C48H50F2N6O2 and a molecular weight of 780.96 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 58490773
• Molecular Formula: C48H50F2N6O2
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.40
• IUPAC Name: (2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(C)C)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C48H50F2N6O2/c1-53(2)45(35-11-7-5-8-12-35)47(57)55-29-39(49)25-43(55)41-23-37(27-51-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-24-42(52-28-38)44-26-40(50)30-56(44)48(58)46(54(3)4)36-13-9-6-10-14-36/h5-22,27-28,39-40,43-46H,23-26,29-30H2,1-4H3/t39-,40-,43-,44-,45+,46+/m0/s1
• InChIKey: OFPNSHAWEURHJQ-MUPJHJRRSA-N
• XLogP: 8.21
• TPSA: 71.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (CID 58490773) is (2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.

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

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

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

The InChIKey is OFPNSHAWEURHJQ-MUPJHJRRSA-N. The full InChI is InChI=1S/C48H50F2N6O2/c1-53(2)45(35-11-7-5-8-12-35)47(57)55-29-39(49)25-43(55)41-23-37(27-51-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-24-42(52-28-38)44-26-40(50)30-56(44)48(58)46(54(3)4)36-13-9-6-10-14-36/h5-22,27-28,39-40,43-46H,23-26,29-30H2,1-4H3/t39-,40-,43-,44-,45+,46+/m0/s1.

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

(2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 780.96 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58490773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).