N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide (Q27467891)

CHEMBL1097342 (English)

19 October 2016

chemical formula

C₃₅H₄₂F₂N₄O₆S

1 reference

CHEMBL1097342 (English)

19 October 2016

canonical SMILES

CC1=CC(=CC=C1)S(=O)(=O)N2CCNC(C2)C(C(CC3=CC(=CC(=C3)F)F)NC(=O)C4=CC(=CC(=C4)C(=O)N5CCCC5COC)C)O

1 reference

CHEMBL1097342 (English)

19 October 2016

isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)N2CCN[C@H](C2)[C@H]([C@H](CC3=CC(=CC(=C3)F)F)NC(=O)C4=CC(=CC(=C4)C(=O)N5CCC[C@@H]5COC)C)O

1 reference

CHEMBL1097342 (English)

InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1

19 October 2016

Identifiers

InChI

1 reference

CHEMBL1097342 (English)

CQQMWBPWYUPVOC-PPESYSCFSA-N

19 October 2016

InChIKey

1 reference

CHEMBL1097342 (English)

19 October 2016

1 reference

N-[(1S,2S)-3-(3,5-Difluorophenyl)-1-hydroxy-1-{(2R)-4-[(3-methylphenyl)sulfonyl]-2-piperazinyl}-2-propanyl]-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-methylbenzamide (English)

19 October 2016

1 reference