(2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide

C53H58F2N8O2 — CID 143849386

About (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide

(2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide (PubChem CID 143849386) has the molecular formula C53H58F2N8O2 and a molecular weight of 877.10 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide
• PubChem CID: 143849386
• Molecular Formula: C53H58F2N8O2
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.47
• IUPAC Name: (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide
• SMILES: C=CC(F)(F)CN(Cc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)nc54)c3)cc2)[nH]1)C(=O)[C@@H](c1ccccc1)N(CC)CC
• InChI: InChI=1S/C53H58F2N8O2/c1-6-53(54,55)35-62(51(64)48(60(7-2)8-3)38-18-13-11-14-19-38)34-46-56-33-44(57-46)37-25-23-36(24-26-37)40-27-29-42-41(32-40)28-30-43-47(42)59-50(58-43)45-22-17-31-63(45)52(65)49(61(9-4)10-5)39-20-15-12-16-21-39/h6,11-16,18-21,23-30,32-33,45,48-49H,1,7-10,17,22,31,34-35H2,2-5H3,(H,56,57)(H,58,59)/t45-,48+,49+/m0/s1
• InChIKey: WVORLYDQCIISFX-IGZIRHDQSA-N
• XLogP: 10.75
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide?

The IUPAC name of (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide (CID 143849386) is (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide.

What is the SMILES notation for (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide?

The canonical SMILES for (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide is C=CC(F)(F)CN(Cc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)nc54)c3)cc2)[nH]1)C(=O)[C@@H](c1ccccc1)N(CC)CC.

What is the InChIKey of (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide?

The InChIKey is WVORLYDQCIISFX-IGZIRHDQSA-N. The full InChI is InChI=1S/C53H58F2N8O2/c1-6-53(54,55)35-62(51(64)48(60(7-2)8-3)38-18-13-11-14-19-38)34-46-56-33-44(57-46)37-25-23-36(24-26-37)40-27-29-42-41(32-40)28-30-43-47(42)59-50(58-43)45-22-17-31-63(45)52(65)49(61(9-4)10-5)39-20-15-12-16-21-39/h6,11-16,18-21,23-30,32-33,45,48-49H,1,7-10,17,22,31,34-35H2,2-5H3,(H,56,57)(H,58,59)/t45-,48+,49+/m0/s1.

What are the key properties of (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide?

(2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide has a molecular weight of 877.10 g/mol, XLogP of 10.75, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide is sourced from PubChem (CID 143849386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).