CID 481964

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

Structural Information

Molecular Formula
C39H53N7O6
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)NCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C39H53N7O6/c1-25(2)35(46-37(50)41-24-34-42-28-18-12-13-19-29(28)43-34)36(49)44-30(20-26-14-8-6-9-15-26)32(47)22-40-23-33(48)31(21-27-16-10-7-11-17-27)45-38(51)52-39(3,4)5/h6-19,25,30-33,35,40,47-48H,20-24H2,1-5H3,(H,42,43)(H,44,49)(H,45,51)(H2,41,46,50)/t30-,31-,32+,33+,35-/m0/s1
InChIKey
MZZYVTKEBWIPKY-VEQOGFTMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1H-benzimidazol-2-ylmethylcarbamoylamino)-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

0
Patents

715.40576 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.41304 254.7
[M+Na]+ 738.39498 260.0
[M-H]- 714.39848 256.3
[M+NH4]+ 733.43958 258.5
[M+K]+ 754.36892 253.9
[M+H-H2O]+ 698.40302 231.5
[M+HCOO]- 760.40396 259.4
[M+CH3COO]- 774.41961 288.1
[M+Na-2H]- 736.38043 279.0
[M]+ 715.40521 295.8
[M]- 715.40631 295.8
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.