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

C48H52N6O4 — CID 58490444

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

(2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58490444) has the molecular formula C48H52N6O4 and a molecular weight of 776.98 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 58490444
• Molecular Formula: C48H52N6O4
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.41
• IUPAC Name: (2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](O)CN5C(=O)[C@@H](c5ccccc5)N(C)C)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C48H52N6O4/c1-51(2)45(35-11-7-5-8-12-35)47(57)53-29-39(55)25-43(53)41-23-37(27-49-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-24-42(50-28-38)44-26-40(56)30-54(44)48(58)46(52(3)4)36-13-9-6-10-14-36/h5-22,27-28,39-40,43-46,55-56H,23-26,29-30H2,1-4H3/t39-,40+,43-,44-,45+,46+/m0/s1
• InChIKey: TXSJPIXWPZCQBO-IKYWAGCBSA-N
• XLogP: 6.25
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone (CID 58490444) is (2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-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-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone?

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

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

The InChIKey is TXSJPIXWPZCQBO-IKYWAGCBSA-N. The full InChI is InChI=1S/C48H52N6O4/c1-51(2)45(35-11-7-5-8-12-35)47(57)53-29-39(55)25-43(53)41-23-37(27-49-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-24-42(50-28-38)44-26-40(56)30-54(44)48(58)46(52(3)4)36-13-9-6-10-14-36/h5-22,27-28,39-40,43-46,55-56H,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,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 776.98 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58490444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).