CID 456063

(2r,4s)-2-[(1r)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[3-[(2s,4r)-2-(tert-butylcarbamoyl)-4-hydroxy-pyrrolidin-1-yl]-2-hydroxy-propyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C35H50N6O6S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCC(CN4C[C@@H](C[C@H]4C(=O)NC(C)(C)C)O)O)C
InChI
InChI=1S/C35H50N6O6S/c1-34(2,3)40-30(45)26-17-24(42)20-41(26)21-25(43)19-37-32(47)29-35(4,5)48-33(39-29)28(31(46)36-18-23-14-10-7-11-15-23)38-27(44)16-22-12-8-6-9-13-22/h6-15,24-26,28-29,33,39,42-43H,16-21H2,1-5H3,(H,36,46)(H,37,47)(H,38,44)(H,40,45)/t24-,25?,26+,28-,29+,33-/m1/s1
InChIKey
LCVYCCGSRMTKOI-GLNBNBAFSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-2-hydroxypropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.35126 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.35854 250.8
[M+Na]+ 705.34048 243.8
[M-H]- 681.34398 255.0
[M+NH4]+ 700.38508 249.0
[M+K]+ 721.31442 242.7
[M+H-H2O]+ 665.34852 243.9
[M+HCOO]- 727.34946 253.6
[M+CH3COO]- 741.36511 276.5
[M+Na-2H]- 703.32593 266.3
[M]+ 682.35071 247.5
[M]- 682.35181 247.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.