CID 471195

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-n'-(4-pyridyl)-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C40H42N6O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NC3=CC=NC=C3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H42N6O5/c1-40(2,3)46-37(49)30-15-9-7-14-28(30)24-35(47)33(23-26-11-5-4-6-12-26)44-39(51)34(25-36(48)42-29-19-21-41-22-20-29)45-38(50)32-18-17-27-13-8-10-16-31(27)43-32/h4-22,33-35,47H,23-25H2,1-3H3,(H,44,51)(H,45,50)(H,46,49)(H,41,42,48)/t33-,34-,35+/m0/s1
InChIKey
ZGGZNGXOXGKHGM-PUPDPRJKSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-N'-pyridin-4-yl-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.32166 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.32894 252.7
[M+Na]+ 709.31088 246.6
[M-H]- 685.31438 259.3
[M+NH4]+ 704.35548 245.2
[M+K]+ 725.28482 244.4
[M+H-H2O]+ 669.31892 239.1
[M+HCOO]- 731.31986 262.9
[M+CH3COO]- 745.33551 283.8
[M+Na-2H]- 707.29633 253.8
[M]+ 686.32111 250.1
[M]- 686.32221 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.