CID 454301

(hydroxyethyl)urea isostere deriv. 16

Structural Information

Molecular Formula
C36H48N6O5
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)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H48N6O5/c1-36(2,3)41-35(47)42(22-25-14-8-5-9-15-25)23-31(43)29(20-24-12-6-4-7-13-24)39-34(46)30(21-32(37)44)40-33(45)28-19-18-26-16-10-11-17-27(26)38-28/h4,6-7,10-13,16-19,25,29-31,43H,5,8-9,14-15,20-23H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31+/m0/s1
InChIKey
LDOHVDYPFKGCAF-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(cyclohexylmethyl)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

644.3686 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.37588 244.5
[M+Na]+ 667.35782 235.5
[M-H]- 643.36132 248.8
[M+NH4]+ 662.40242 240.6
[M+K]+ 683.33176 236.1
[M+H-H2O]+ 627.36586 233.1
[M+HCOO]- 689.36680 253.5
[M+CH3COO]- 703.38245 282.3
[M+Na-2H]- 665.34327 241.3
[M]+ 644.36805 238.5
[M]- 644.36915 238.5
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.