CID 454299

(hydroxyethyl)urea isostere deriv. 14

Structural Information

Molecular Formula
C34H46N6O5
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C34H46N6O5/c1-22(2)17-18-40(33(45)39-34(3,4)5)21-29(41)27(19-23-11-7-6-8-12-23)37-32(44)28(20-30(35)42)38-31(43)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,41H,17-21H2,1-5H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29+/m0/s1
InChIKey
OOOXXPKYELPWCH-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

618.35297 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.36025 247.6
[M+Na]+ 641.34219 241.1
[M-H]- 617.34569 250.4
[M+NH4]+ 636.38679 245.7
[M+K]+ 657.31613 242.3
[M+H-H2O]+ 601.35023 236.9
[M+HCOO]- 663.35117 259.3
[M+CH3COO]- 677.36682 279.9
[M+Na-2H]- 639.32764 243.3
[M]+ 618.35242 246.8
[M]- 618.35352 246.8
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

patents stripe