CID 454306

(hydroxyethyl)urea isostere deriv. 22

Structural Information

Molecular Formula
C35H41N7O5
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)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H41N7O5/c1-35(2,3)41-34(47)42(21-24-15-17-37-18-16-24)22-30(43)28(19-23-9-5-4-6-10-23)39-33(46)29(20-31(36)44)40-32(45)27-14-13-25-11-7-8-12-26(25)38-27/h4-18,28-30,43H,19-22H2,1-3H3,(H2,36,44)(H,39,46)(H,40,45)(H,41,47)/t28-,29-,30+/m0/s1
InChIKey
IQYYZQHLJFWTTR-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(pyridin-4-ylmethyl)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

639.3169 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.32418 243.4
[M+Na]+ 662.30612 237.3
[M-H]- 638.30962 248.3
[M+NH4]+ 657.35072 238.6
[M+K]+ 678.28006 237.4
[M+H-H2O]+ 622.31416 231.1
[M+HCOO]- 684.31510 255.6
[M+CH3COO]- 698.33075 280.4
[M+Na-2H]- 660.29157 244.0
[M]+ 639.31635 241.4
[M]- 639.31745 241.4
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.