CID 481924

[1r*,2s*(2s*,3r*)]-n,n-[[(2-benzimidazolyl)methoxy]carbonyl]-n-[3-[[3-[[(1,1-dimethylethoxy)-carbonyl]-n-[3-[[3-[[(1,1-dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-l-alaninamide

Structural Information

Molecular Formula
C37H48N6O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C37H48N6O7/c1-24(39-35(47)49-23-33-40-27-17-11-12-18-28(27)41-33)34(46)42-29(19-25-13-7-5-8-14-25)31(44)21-38-22-32(45)30(20-26-15-9-6-10-16-26)43-36(48)50-37(2,3)4/h5-18,24,29-32,38,44-45H,19-23H2,1-4H3,(H,39,47)(H,40,41)(H,42,46)(H,43,48)/t24-,29-,30-,31+,32+/m0/s1
InChIKey
BZUQKYNHTGGHRY-LZTUZJQXSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1H-benzimidazol-2-ylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.35846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.36574 252.1
[M+Na]+ 711.34768 244.0
[M-H]- 687.35118 254.5
[M+NH4]+ 706.39228 245.9
[M+K]+ 727.32162 244.9
[M+H-H2O]+ 671.35572 241.2
[M+HCOO]- 733.35666 261.3
[M+CH3COO]- 747.37231 278.9
[M+Na-2H]- 709.33313 268.8
[M]+ 688.35791 252.5
[M]- 688.35901 252.5
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.