CID 476810

(2s)-2-[[[4-[[[(2s)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1h-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid tert-butyl ester

Structural Information

Molecular Formula
C31H38N4O6
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C31H38N4O6/c1-30(2,3)40-28(38)22(17-20-13-9-7-10-14-20)34-26(36)24-25(33-19-32-24)27(37)35-23(29(39)41-31(4,5)6)18-21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3,(H,32,33)(H,34,36)(H,35,37)/t22-,23-/m0/s1
InChIKey
JJOJBADKVUQOSE-GOTSBHOMSA-N
Compound name
tert-butyl (2S)-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

562.2791 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28638 232.9
[M+Na]+ 585.26832 230.6
[M-H]- 561.27182 237.9
[M+NH4]+ 580.31292 233.5
[M+K]+ 601.24226 229.5
[M+H-H2O]+ 545.27636 222.8
[M+HCOO]- 607.27730 244.5
[M+CH3COO]- 621.29295 253.5
[M+Na-2H]- 583.25377 230.3
[M]+ 562.27855 234.7
[M]- 562.27965 234.7
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.