CID 453544

Chembl276447

Structural Information

Molecular Formula
C37H47N5O5
SMILES
CC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H47N5O5/c1-24(2)33(35(45)38-23-32-39-28-18-12-13-19-29(28)40-32)42-34(44)27(20-25-14-8-6-9-15-25)22-31(43)30(21-26-16-10-7-11-17-26)41-36(46)47-37(3,4)5/h6-19,24,27,30-31,33,43H,20-23H2,1-5H3,(H,38,45)(H,39,40)(H,41,46)(H,42,44)/t27-,30+,31+,33+/m1/s1
InChIKey
MQCQKGPGGLVDKU-HUAWEXLISA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.3577 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.36498 250.9
[M+Na]+ 664.34692 245.0
[M-H]- 640.35042 254.5
[M+NH4]+ 659.39152 247.7
[M+K]+ 680.32086 243.3
[M+H-H2O]+ 624.35496 240.0
[M+HCOO]- 686.35590 260.1
[M+CH3COO]- 700.37155 271.6
[M+Na-2H]- 662.33237 246.8
[M]+ 641.35715 251.1
[M]- 641.35825 251.1
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.