CHEBI:102606 - (3S)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (3S)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
ChEBI ID CHEBI:102606
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C35H44N4O4S
Net Charge 0
Average Mass 616.816
Monoisotopic Mass 616.30833
InChI InChI=1S/C35H44N4O4S/c1-35(2,3)44(43)39-22-27-21-29(33(41)36-28-12-7-6-8-13-28)37-32(31(27)30(39)18-19-40)26-11-9-10-25(20-26)23-14-16-24(17-15-23)34(42)38(4)5/h9-11,14-17,20-21,28,30,40H,6-8,12-13,18-19,22H2,1-5H3,(H,36,41)/t30-,44-/m0/s1
InChIKey BMIDXELBLGAQFU-PDWOKFFSSA-N
SMILES CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCCCC5
ChEBI Ontology
Outgoing (3S)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:102606) is a biphenyls (CHEBI:22888)
Manual Xref Database
LSM-13953 LINCS
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