CHEBI:98102 - (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-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-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
ChEBI ID CHEBI:98102
Stars This entity has been manually annotated by a third party.
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Formula C34H35N5O3S
Net Charge 0
Average Mass 593.741
Monoisotopic Mass 593.24606
InChI InChI=1S/C34H35N5O3S/c1-34(2,3)43(42)39-22-28-20-29(33(41)37-17-13-23-11-15-36-16-12-23)38-32(31(28)30(39)14-18-40)27-6-4-5-26(19-27)25-9-7-24(21-35)8-10-25/h4-12,15-16,19-20,30,40H,13-14,17-18,22H2,1-3H3,(H,37,41)/t30-,43-/m0/s1
InChIKey SEESJXJXYIRQQP-IPKWWJLYSA-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)NCCC5=CC=NC=C5
ChEBI Ontology
Outgoing (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:98102) is a biphenyls (CHEBI:22888)
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:98102) is a nitrile (CHEBI:18379)
Manual Xref Database
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