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

C46H46FN7O4 — CID 59668916

IUPAC[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5F)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H46FN7O4/c1-29(55)58-42(34-11-5-4-6-12-34)46(57)54-26-10-16-40(54)44-49-28-38(51-44)33-23-19-31(20-24-33)30-17-21-32(22-18-30)37-27-48-43(50-37)39-15-9-25-53(39)45(56)41(52(2)3)35-13-7-8-14-36(35)47/h4-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26H2,1-3H3,(H,48,50)(H,49,51)/t39-,40-,41+,42+/m0/s1
InChIKeyCOFUATWONKSYLC-ATUXXYJQSA-N
MW779.92 g/mol
LogP8.21
Rot. Bonds11

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

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 59668916) has the molecular formula C46H46FN7O4 and a molecular weight of 779.92 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID59668916
Molecular FormulaC46H46FN7O4
Molecular Weight779.92 g/mol
Exact Mass779.36
IUPAC Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5F)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H46FN7O4/c1-29(55)58-42(34-11-5-4-6-12-34)46(57)54-26-10-16-40(54)44-49-28-38(51-44)33-23-19-31(20-24-33)30-17-21-32(22-18-30)37-27-48-43(50-37)39-15-9-25-53(39)45(56)41(52(2)3)35-13-7-8-14-36(35)47/h4-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26H2,1-3H3,(H,48,50)(H,49,51)/t39-,40-,41+,42+/m0/s1
InChIKeyCOFUATWONKSYLC-ATUXXYJQSA-N
XLogP8.21
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.92
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 59668916) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5F)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is COFUATWONKSYLC-ATUXXYJQSA-N. The full InChI is InChI=1S/C46H46FN7O4/c1-29(55)58-42(34-11-5-4-6-12-34)46(57)54-26-10-16-40(54)44-49-28-38(51-44)33-23-19-31(20-24-33)30-17-21-32(22-18-30)37-27-48-43(50-37)39-15-9-25-53(39)45(56)41(52(2)3)35-13-7-8-14-36(35)47/h4-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26H2,1-3H3,(H,48,50)(H,49,51)/t39-,40-,41+,42+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 779.92 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 59668916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).