CHEBI:101207 - (3S)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-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-cyclobutyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
ChEBI ID CHEBI:101207
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C33H40N4O4S
Net Charge 0
Average Mass 588.762
Monoisotopic Mass 588.27703
InChI InChI=1S/C33H40N4O4S/c1-33(2,3)42(41)37-20-25-19-27(31(39)34-26-10-7-11-26)35-30(29(25)28(37)16-17-38)24-9-6-8-23(18-24)21-12-14-22(15-13-21)32(40)36(4)5/h6,8-9,12-15,18-19,26,28,38H,7,10-11,16-17,20H2,1-5H3,(H,34,39)/t28-,42-/m0/s1
InChIKey XRIKJANOQKUWJP-PJVIOAIDSA-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)NC5CCC5
ChEBI Ontology
Outgoing (3S)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:101207) is a biphenyls (CHEBI:22888)
Manual Xref Database
LSM-12576 LINCS
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