(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C48H50N8O2 — CID 89025468

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 89025468) has the molecular formula C48H50N8O2 and a molecular weight of 770.98 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 89025468
• Molecular Formula: C48H50N8O2
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.41
• IUPAC Name: (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)ccc4cc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H50N8O2/c1-53(2)43(31-13-7-5-8-14-31)47(57)55-23-11-17-41(55)45-49-29-39(51-45)35-21-19-33-26-38-28-36(22-20-34(38)25-37(33)27-35)40-30-50-46(52-40)42-18-12-24-56(42)48(58)44(54(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-22,25-30,41-44H,11-12,17-18,23-24H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43+,44+/m0/s1
• InChIKey: YCSFINSRPFBBEV-IYTFMMMVSA-N
• XLogP: 8.71
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 89025468) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)ccc4cc3c2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is YCSFINSRPFBBEV-IYTFMMMVSA-N. The full InChI is InChI=1S/C48H50N8O2/c1-53(2)43(31-13-7-5-8-14-31)47(57)55-23-11-17-41(55)45-49-29-39(51-45)35-21-19-33-26-38-28-36(22-20-34(38)25-37(33)27-35)40-30-50-46(52-40)42-18-12-24-56(42)48(58)44(54(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-22,25-30,41-44H,11-12,17-18,23-24H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43+,44+/m0/s1.

What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 770.98 g/mol, XLogP of 8.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 89025468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).