CID 471210

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[(4-isobutylquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C39H47N5O5
SMILES
CC(C)CC1=CC(=NC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C39H47N5O5/c1-24(2)19-27-21-32(41-30-18-12-11-16-28(27)30)37(48)43-33(23-35(40)46)38(49)42-31(20-25-13-7-6-8-14-25)34(45)22-26-15-9-10-17-29(26)36(47)44-39(3,4)5/h6-18,21,24,31,33-34,45H,19-20,22-23H2,1-5H3,(H2,40,46)(H,42,49)(H,43,48)(H,44,47)/t31-,33-,34+/m0/s1
InChIKey
CQTVDLRBHUOCFS-FZCBKRAZSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[4-(2-methylpropyl)quinoline-2-carbonyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.3577 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.36498 258.6
[M+Na]+ 688.34692 252.8
[M-H]- 664.35042 263.1
[M+NH4]+ 683.39152 254.0
[M+K]+ 704.32086 251.7
[M+H-H2O]+ 648.35496 246.9
[M+HCOO]- 710.35590 267.8
[M+CH3COO]- 724.37155 285.2
[M+Na-2H]- 686.33237 253.3
[M]+ 665.35715 257.0
[M]- 665.35825 257.0
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.