About benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate
benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 58432497) has the molecular formula C47H51N9O6S
and a molecular weight of 870.05 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate.
Analyze benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate (CID 58432497) is benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(C4=CN=C([C@@H]5COC6(CCN(S(C)(=O)=O)CC6)N5C(=O)OCc5ccccc5)C4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is DVXJACDPYQWSPQ-WTQYMLSTSA-N. The full InChI is InChI=1S/C47H51N9O6S/c1-53(2)42(34-13-8-5-9-14-34)45(57)55-22-10-15-40(55)44-51-29-39(52-44)33-16-18-35(19-17-33)43-49-27-37(28-50-43)36-25-38(48-26-36)41-31-62-47(20-23-54(24-21-47)63(3,59)60)56(41)46(58)61-30-32-11-6-4-7-12-32/h4-9,11-14,16-19,26-29,40-42H,10,15,20-25,30-31H2,1-3H3,(H,51,52)/t40-,41-,42+/m0/s1.
What are the key properties of benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate?
benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 870.05 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]-8-methylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 58432497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).