CID 454305

(hydroxyethyl)urea isostere deriv. 21

Structural Information

Molecular Formula
C33H42N6O6
SMILES
CC(C)(C)NC(=O)N(CC1=CC=NC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C33H42N6O6/c1-33(2,3)38-31(43)39(20-24-14-16-35-17-15-24)21-28(40)26(18-23-10-6-4-7-11-23)36-30(42)27(19-29(34)41)37-32(44)45-22-25-12-8-5-9-13-25/h4-17,26-28,40H,18-22H2,1-3H3,(H2,34,41)(H,36,42)(H,37,44)(H,38,43)/t26-,27-,28+/m0/s1
InChIKey
YKTNGJFMMFMSNS-HZFUHODCSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.3166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.32388 243.3
[M+Na]+ 641.30582 236.3
[M-H]- 617.30932 248.5
[M+NH4]+ 636.35042 239.7
[M+K]+ 657.27976 237.6
[M+H-H2O]+ 601.31386 230.9
[M+HCOO]- 663.31480 258.1
[M+CH3COO]- 677.33045 274.7
[M+Na-2H]- 639.29127 240.9
[M]+ 618.31605 242.0
[M]- 618.31715 242.0
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.