CID 456066

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

Structural Information

Molecular Formula
C42H56N6O6S
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)OCC5=CC=CC=C5)O)C
InChI
InChI=1S/C42H56N6O6S/c1-41(2,3)47-37(51)33-22-32(54-27-30-19-13-8-14-20-30)26-48(33)25-31(49)24-44-39(53)36-42(4,5)55-40(46-36)35(38(52)43-23-29-17-11-7-12-18-29)45-34(50)21-28-15-9-6-10-16-28/h6-20,31-33,35-36,40,46,49H,21-27H2,1-5H3,(H,43,52)(H,44,53)(H,45,50)(H,47,51)/t31?,32-,33-,35+,36-,40+/m0/s1
InChIKey
AYXFOEUUYPIYEV-CGYDIONTSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-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

772.3982 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.40548 267.0
[M+Na]+ 795.38742 258.2
[M-H]- 771.39092 274.6
[M+NH4]+ 790.43202 261.5
[M+K]+ 811.36136 257.1
[M+H-H2O]+ 755.39546 258.3
[M+HCOO]- 817.39640 270.3
[M+CH3COO]- 831.41205 292.9
[M+Na-2H]- 793.37287 283.2
[M]+ 772.39765 299.9
[M]- 772.39875 299.9
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.