CID 481858

S-[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-amino]-2-hydroxy-1-(phenylmethyl)-propyl-n,n-(1h-benzimidazol-2-ylacetyl)-l-yalinamide

Structural Information

Molecular Formula
C39H52N6O6
SMILES
CC(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)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C39H52N6O6/c1-25(2)36(45-35(48)22-34-41-28-18-12-13-19-29(28)42-34)37(49)43-30(20-26-14-8-6-9-15-26)32(46)23-40-24-33(47)31(21-27-16-10-7-11-17-27)44-38(50)51-39(3,4)5/h6-19,25,30-33,36,40,46-47H,20-24H2,1-5H3,(H,41,42)(H,43,49)(H,44,50)(H,45,48)/t30-,31-,32+,33+,36-/m0/s1
InChIKey
NWRDRPSQIFCEQC-HEMRAFABSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-methylbutanoyl]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

1
Patents

700.39484 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.40212 257.9
[M+Na]+ 723.38406 249.0
[M-H]- 699.38756 260.0
[M+NH4]+ 718.42866 251.2
[M+K]+ 739.35800 249.4
[M+H-H2O]+ 683.39210 247.3
[M+HCOO]- 745.39304 265.3
[M+CH3COO]- 759.40869 283.4
[M+Na-2H]- 721.36951 273.7
[M]+ 700.39429 257.2
[M]- 700.39539 257.2
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.