(2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C48H50N8O2 — CID 70648892

About (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 70648892) has the molecular formula C48H50N8O2 and a molecular weight of 770.98 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 70648892
• Molecular Formula: C48H50N8O2
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.41
• IUPAC Name: (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H50N8O2/c1-3-54(4-2)44(38-15-9-6-10-16-38)48(58)56-30-12-18-42(56)46-51-32-40(53-46)36-27-23-34(24-28-36)20-19-33-21-25-35(26-22-33)39-31-50-45(52-39)41-17-11-29-55(41)47(57)43(49)37-13-7-5-8-14-37/h5-10,13-16,21-28,31-32,41-44H,3-4,11-12,17-18,29-30,49H2,1-2H3,(H,50,52)(H,51,53)/t41-,42-,43+,44+/m0/s1
• InChIKey: JJNZMWQMYQISIM-IYTFMMMVSA-N
• XLogP: 7.98
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	7.98
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-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 70648892) is (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

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

The canonical SMILES for (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

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

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

(2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 770.98 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 70648892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).