CHEBI:101931 - (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-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-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
ChEBI ID CHEBI:101931
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C34H41N5O3S
Net Charge 0
Average Mass 599.788
Monoisotopic Mass 599.29301
InChI InChI=1S/C34H41N5O3S/c1-34(2,3)43(42)39-23-28-21-29(33(41)36-15-18-38-16-5-4-6-17-38)37-32(31(28)30(39)14-19-40)27-9-7-8-26(20-27)25-12-10-24(22-35)11-13-25/h7-13,20-21,30,40H,4-6,14-19,23H2,1-3H3,(H,36,41)/t30-,43-/m0/s1
InChIKey TZEAMANOEIDNTF-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)NCCN5CCCCC5
ChEBI Ontology
Outgoing (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:101931) is a biphenyls (CHEBI:22888)
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:101931) is a nitrile (CHEBI:18379)
Manual Xref Database
LSM-13292 LINCS
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