CHEBI:101348 - (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
ChEBI ID CHEBI:101348
Stars This entity has been manually annotated by a third party.
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Formula C36H40N4O4S
Net Charge 0
Average Mass 624.795
Monoisotopic Mass 624.27703
InChI InChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45-/m1/s1
InChIKey LFBXRJWXGRWLKM-OJFHYHFNSA-N
SMILES CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NCC5=CC=CC=C5
ChEBI Ontology
Outgoing (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:101348) is a biphenyls (CHEBI:22888)
Manual Xref Database
LSM-12713 LINCS
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