CID 454293

(hydroxyethyl)urea isostere deriv. 5

Structural Information

Molecular Formula
C33H44N6O5
SMILES
CCCCNC(=O)N(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)CC(C)C
InChI
InChI=1S/C33H44N6O5/c1-4-5-17-35-33(44)39(20-22(2)3)21-29(40)27(18-23-11-7-6-8-12-23)37-32(43)28(19-30(34)41)38-31(42)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,40H,4-5,17-21H2,1-3H3,(H2,34,41)(H,35,44)(H,37,43)(H,38,42)/t27-,28-,29+/m0/s1
InChIKey
CVKKUZMEEKVVIR-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.33734 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34462 245.6
[M+Na]+ 627.32656 239.1
[M-H]- 603.33006 248.2
[M+NH4]+ 622.37116 243.9
[M+K]+ 643.30050 239.5
[M+H-H2O]+ 587.33460 233.9
[M+HCOO]- 649.33554 259.1
[M+CH3COO]- 663.35119 277.4
[M+Na-2H]- 625.31201 240.1
[M]+ 604.33679 244.9
[M]- 604.33789 244.9
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.