CID 471217

(2r)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(1-naphthylmethylcarbamoylamino)butanediamide

Structural Information

Molecular Formula
C37H43N5O5
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)NCC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C37H43N5O5/c1-37(2,3)42-34(45)29-19-10-8-15-26(29)21-32(43)30(20-24-12-5-4-6-13-24)40-35(46)31(22-33(38)44)41-36(47)39-23-27-17-11-16-25-14-7-9-18-28(25)27/h4-19,30-32,43H,20-23H2,1-3H3,(H2,38,44)(H,40,46)(H,42,45)(H2,39,41,47)/t30-,31+,32+/m0/s1
InChIKey
WQFDNIJUOUBWOS-DCMFLLSESA-N
Compound name
(2R)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalen-1-ylmethylcarbamoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3264 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.33368 249.1
[M+Na]+ 660.31562 243.0
[M-H]- 636.31912 254.6
[M+NH4]+ 655.36022 246.5
[M+K]+ 676.28956 242.1
[M+H-H2O]+ 620.32366 237.7
[M+HCOO]- 682.32460 262.3
[M+CH3COO]- 696.34025 279.8
[M+Na-2H]- 658.30107 246.7
[M]+ 637.32585 245.8
[M]- 637.32695 245.8
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.