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

C48H48N8O2 — CID 70649772

About (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 70649772) has the molecular formula C48H48N8O2 and a molecular weight of 768.97 g/mol. Its IUPAC name is (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 70649772
• Molecular Formula: C48H48N8O2
• Molecular Weight: 768.97 g/mol
• Exact Mass: 768.39
• IUPAC Name: (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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)[C@@H](c5ccccc5)N5CCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H48N8O2/c49-43(37-11-3-1-4-12-37)47(57)55-29-9-15-41(55)45-50-31-39(52-45)35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)40-32-51-46(53-40)42-16-10-30-56(42)48(58)44(54-27-7-8-28-54)38-13-5-2-6-14-38/h1-6,11-14,19-26,31-32,41-44H,7-10,15-16,27-30,49H2,(H,50,52)(H,51,53)/t41-,42-,43+,44+/m0/s1
• InChIKey: JJFSBJWZWRBDRE-IYTFMMMVSA-N
• XLogP: 7.73
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.97
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 70649772) is (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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)[C@@H](c5ccccc5)N5CCCC5)[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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is JJFSBJWZWRBDRE-IYTFMMMVSA-N. The full InChI is InChI=1S/C48H48N8O2/c49-43(37-11-3-1-4-12-37)47(57)55-29-9-15-41(55)45-50-31-39(52-45)35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)40-32-51-46(53-40)42-16-10-30-56(42)48(58)44(54-27-7-8-28-54)38-13-5-2-6-14-38/h1-6,11-14,19-26,31-32,41-44H,7-10,15-16,27-30,49H2,(H,50,52)(H,51,53)/t41-,42-,43+,44+/m0/s1.

What are the key properties of (2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 768.97 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70649772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).