(2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone

C56H66N8O6 — CID 87171431

About (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone

(2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone (PubChem CID 87171431) has the molecular formula C56H66N8O6 and a molecular weight of 947.19 g/mol. Its IUPAC name is (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone
• PubChem CID: 87171431
• Molecular Formula: C56H66N8O6
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.51
• IUPAC Name: (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone
• SMILES: COCCOc1cc(-c2cnc(C3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)[nH]2)cc1OCCOC
• InChI: InChI=1S/C56H66N8O6/c1-67-31-33-69-49-35-41(45-37-57-53(59-45)47-19-13-29-63(47)55(65)51(61-25-9-10-26-61)39-15-5-3-6-16-39)21-23-43(49)44-24-22-42(36-50(44)70-34-32-68-2)46-38-58-54(60-46)48-20-14-30-64(48)56(66)52(62-27-11-12-28-62)40-17-7-4-8-18-40/h3-8,15-18,21-24,35-38,47-48,51-52H,9-14,19-20,25-34H2,1-2H3,(H,57,59)(H,58,60)/t47-,48?,51+,52+/m0/s1
• InChIKey: OVJIELXFANSULQ-CQSSSTRISA-N
• XLogP: 9.19
• TPSA: 141.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

The IUPAC name of (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone (CID 87171431) is (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone.

What is the SMILES notation for (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

The canonical SMILES for (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone is COCCOc1cc(-c2cnc(C3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)[nH]2)cc1OCCOC.

What is the InChIKey of (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

The InChIKey is OVJIELXFANSULQ-CQSSSTRISA-N. The full InChI is InChI=1S/C56H66N8O6/c1-67-31-33-69-49-35-41(45-37-57-53(59-45)47-19-13-29-63(47)55(65)51(61-25-9-10-26-61)39-15-5-3-6-16-39)21-23-43(49)44-24-22-42(36-50(44)70-34-32-68-2)46-38-58-54(60-46)48-20-14-30-64(48)56(66)52(62-27-11-12-28-62)40-17-7-4-8-18-40/h3-8,15-18,21-24,35-38,47-48,51-52H,9-14,19-20,25-34H2,1-2H3,(H,57,59)(H,58,60)/t47-,48?,51+,52+/m0/s1.

What are the key properties of (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone?

(2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone has a molecular weight of 947.19 g/mol, XLogP of 9.19, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[5-[3-(2-methoxyethoxy)-4-[2-(2-methoxyethoxy)-4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 87171431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).