About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 59668831) has the molecular formula C47H54N10O2
and a molecular weight of 791.02 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one.
Analyze (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one (CID 59668831) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is APWANQIPIJDPCM-ATUXXYJQSA-N. The full InChI is InChI=1S/C47H54N10O2/c1-5-55(6-2)42(36-13-8-7-9-14-36)46(59)57-28-11-16-40(57)44-51-30-38(53-44)35-23-19-33(20-24-35)32-17-21-34(22-18-32)37-29-50-43(52-37)39-15-10-27-56(39)45(58)41(31(3)4)54-47-48-25-12-26-49-47/h7-9,12-14,17-26,29-31,39-42H,5-6,10-11,15-16,27-28H2,1-4H3,(H,50,52)(H,51,53)(H,48,49,54)/t39-,40-,41+,42+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 791.02 g/mol, XLogP of 8.47, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 59668831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).