[(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate

C46H48FN7O4 — CID 143630166

About [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 143630166) has the molecular formula C46H48FN7O4 and a molecular weight of 781.93 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
• PubChem CID: 143630166
• Molecular Formula: C46H48FN7O4
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.38
• IUPAC Name: [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC(C)=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](c1ccccc1F)N(C)C
• InChI: InChI=1S/C46H48FN7O4/c1-5-25-53(45(56)42(52(3)4)36-14-9-10-15-37(36)47)29-41-48-27-38(50-41)33-21-17-31(18-22-33)32-19-23-34(24-20-32)39-28-49-44(51-39)40-16-11-26-54(40)46(57)43(58-30(2)55)35-12-7-6-8-13-35/h6-10,12-15,17-24,27-28,40,42-43H,5,11,16,25-26,29H2,1-4H3,(H,48,50)(H,49,51)/t40-,42+,43-/m0/s1
• InChIKey: XFSBDEFDXJNDTR-NTTVKKKKSA-N
• XLogP: 8.28
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

The IUPAC name of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 143630166) is [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate.

What is the SMILES notation for [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

The canonical SMILES for [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC(C)=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](c1ccccc1F)N(C)C.

What is the InChIKey of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

The InChIKey is XFSBDEFDXJNDTR-NTTVKKKKSA-N. The full InChI is InChI=1S/C46H48FN7O4/c1-5-25-53(45(56)42(52(3)4)36-14-9-10-15-37(36)47)29-41-48-27-38(50-41)33-21-17-31(18-22-33)32-19-23-34(24-20-32)39-28-49-44(51-39)40-16-11-26-54(40)46(57)43(58-30(2)55)35-12-7-6-8-13-35/h6-10,12-15,17-24,27-28,40,42-43H,5,11,16,25-26,29H2,1-4H3,(H,48,50)(H,49,51)/t40-,42+,43-/m0/s1.

What are the key properties of [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?

[(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 781.93 g/mol, XLogP of 8.28, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 143630166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).