(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27224765)

BRD-K96903816-001-03-3 (English)

12 October 2016

chemical formula

C₃₆H₄₄N₄O₄S

1 reference

BRD-K96903816-001-03-3 (English)

12 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)NC4CCN(C4)CC5=CC=CC=C5

1 reference

BRD-K96903816-001-03-3 (English)

12 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5

1 reference

BRD-K96903816-001-03-3 (English)

InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-23-28-21-30(34(42)37-29-15-18-39(24-29)22-26-10-7-6-8-11-26)38-33(32(28)31(40)16-19-41)27-13-9-12-25(20-27)14-17-36(4,5)43/h6-13,20-21,29,31,41,43H,15-16,18-19,22-24H2,1-5H3,(H,37,42)/t29-,31+,45?/m1/s1

12 October 2016

Identifiers

InChI

1 reference

BRD-K96903816-001-03-3 (English)

SKERTIUSAUMDEU-RUOSAMTMSA-N

12 October 2016

InChIKey

2 references

BRD-K96903816-001-03-3 (English)

12 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K96903816-001-03-3 (English)

matched by identifier from

12 October 2016

InChIKey

SKERTIUSAUMDEU-RUOSAMTMSA-N

ChEBI ID

130979

mapping relation type

2 references

(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (English)