CID 49768579

(2s)-1-({s-[(2s)-2-benzyl-3-{[(2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-3-oxopropyl]sulfonimidoyl}methyl)-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C35H46N6O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1CS(=N)(=O)C[C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)CC5=CN=CC=C5
InChI
InChI=1S/C35H46N6O4S/c1-35(2,3)39-34(44)30-22-40(21-26-12-9-15-37-20-26)16-17-41(30)24-46(36,45)23-28(18-25-10-5-4-6-11-25)33(43)38-32-29-14-8-7-13-27(29)19-31(32)42/h4-15,20,28,30-32,36,42H,16-19,21-24H2,1-3H3,(H,38,43)(H,39,44)/t28-,30+,31-,32?,46?/m1/s1
InChIKey
YNTRIKRNVQWHMV-SDZMPVOWSA-N
Compound name
(2S)-1-[[[(2S)-2-benzyl-3-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]sulfonimidoyl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.33014 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.33742 246.3
[M+Na]+ 669.31936 243.2
[M-H]- 645.32286 252.0
[M+NH4]+ 664.36396 243.2
[M+K]+ 685.29330 237.8
[M+H-H2O]+ 629.32740 235.7
[M+HCOO]- 691.32834 249.2
[M+CH3COO]- 705.34399 271.0
[M+Na-2H]- 667.30481 245.8
[M]+ 646.32959 242.9
[M]- 646.33069 242.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.