CID 454300

(hydroxyethyl)urea isostere deriv. 15

Structural Information

Molecular Formula
C34H49N5O6
SMILES
CC(C)(C)NC(=O)N(CC1CCCCC1)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/C34H49N5O6/c1-34(2,3)38-32(43)39(21-25-15-9-5-10-16-25)22-29(40)27(19-24-13-7-4-8-14-24)36-31(42)28(20-30(35)41)37-33(44)45-23-26-17-11-6-12-18-26/h4,6-8,11-14,17-18,25,27-29,40H,5,9-10,15-16,19-23H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t27-,28-,29+/m0/s1
InChIKey
IJBPAVCQGVFAKL-YTCPBCGMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[tert-butylcarbamoyl(cyclohexylmethyl)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

623.3683 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.37558 244.8
[M+Na]+ 646.35752 234.9
[M-H]- 622.36102 249.4
[M+NH4]+ 641.40212 242.2
[M+K]+ 662.33146 236.7
[M+H-H2O]+ 606.36556 233.6
[M+HCOO]- 668.36650 256.4
[M+CH3COO]- 682.38215 276.4
[M+Na-2H]- 644.34297 238.7
[M]+ 623.36775 239.5
[M]- 623.36885 239.5
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.