(2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C46H43N7O2 — CID 70877726

About (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

(2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 70877726) has the molecular formula C46H43N7O2 and a molecular weight of 725.90 g/mol. Its IUPAC name is (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 70877726
• Molecular Formula: C46H43N7O2
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.35
• IUPAC Name: (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5(c6ccccc6)CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H43N7O2/c47-41(35-9-3-1-4-10-35)44(54)52-27-7-13-39(52)42-48-29-37(50-42)33-21-17-31(18-22-33)15-16-32-19-23-34(24-20-32)38-30-49-43(51-38)40-14-8-28-53(40)45(55)46(25-26-46)36-11-5-2-6-12-36/h1-6,9-12,17-24,29-30,39-41H,7-8,13-14,25-28,47H2,(H,48,50)(H,49,51)/t39-,40-,41+/m0/s1
• InChIKey: JQOCYQMCADNHDU-YZBUDRBASA-N
• XLogP: 7.63
• TPSA: 124.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 70877726) is (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5(c6ccccc6)CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is JQOCYQMCADNHDU-YZBUDRBASA-N. The full InChI is InChI=1S/C46H43N7O2/c47-41(35-9-3-1-4-10-35)44(54)52-27-7-13-39(52)42-48-29-37(50-42)33-21-17-31(18-22-33)15-16-32-19-23-34(24-20-32)38-30-49-43(51-38)40-14-8-28-53(40)45(55)46(25-26-46)36-11-5-2-6-12-36/h1-6,9-12,17-24,29-30,39-41H,7-8,13-14,25-28,47H2,(H,48,50)(H,49,51)/t39-,40-,41+/m0/s1.

What are the key properties of (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

(2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 725.90 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70877726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).