CHEBI:99273 - (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
ChEBI ID CHEBI:99273
Stars This entity has been manually annotated by a third party.
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Formula C35H36N4O4S
Net Charge 0
Average Mass 608.752
Monoisotopic Mass 608.24573
InChI InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-10-14-29(43-4)15-11-24)38-33(32(28)31(39)16-17-40)27-7-5-6-26(18-27)25-12-8-23(20-36)9-13-25/h5-15,18-19,31,40H,16-17,21-22H2,1-4H3,(H,37,41)/t31-,44-/m0/s1
InChIKey JYXARMWTMOZTGK-JCFUSDQVSA-N
SMILES CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC
ChEBI Ontology
Outgoing (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:99273) is a biphenyls (CHEBI:22888)
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:99273) is a nitrile (CHEBI:18379)
Manual Xref Database
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