About (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
(2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 70986108) has the molecular formula C46H53N9O2
and a molecular weight of 763.99 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 70986108) is (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CCN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC5C=CC=NC5)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QBSKCQHIRMDQJQ-ZQRMQAPVSA-N. The full InChI is InChI=1S/C46H53N9O2/c1-4-48-42(35-11-6-5-7-12-35)46(57)55-26-10-15-40(55)44-50-29-38(53-44)34-22-18-32(19-23-34)31-16-20-33(21-17-31)37-28-49-43(52-37)39-14-9-25-54(39)45(56)41(30(2)3)51-36-13-8-24-47-27-36/h5-8,11-13,16-24,28-30,36,39-42,48,51H,4,9-10,14-15,25-27H2,1-3H3,(H,49,52)(H,50,53)/t36?,39-,40-,41-,42+/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 763.99 g/mol, XLogP of 7.43, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydropyridin-3-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 70986108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).