CID 489799

(2s)-n-((1s,2r)-3-{2-[n-(tert-butyl)carbamoyl]phenyl}-2-hydroxy-1-benzylpropyl)-3-carbamoyl-2-(2-quinolyloxycarbonylamino)propanamide

Structural Information

Molecular Formula
C35H39N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O6/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-29(41)27(19-22-11-5-4-6-12-22)38-33(44)28(21-30(36)42)39-34(45)46-31-18-17-23-13-8-10-16-26(23)37-31/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
CSYOTOPWGVPWKF-YTCPBCGMSA-N
Compound name
quinolin-2-yl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.29004 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.29732 244.1
[M+Na]+ 648.27926 239.3
[M-H]- 624.28276 249.1
[M+NH4]+ 643.32386 240.9
[M+K]+ 664.25320 238.8
[M+H-H2O]+ 608.28730 232.4
[M+HCOO]- 670.28824 255.9
[M+CH3COO]- 684.30389 273.8
[M+Na-2H]- 646.26471 242.8
[M]+ 625.28949 242.6
[M]- 625.29059 242.6
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.