CID 481940

[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-1-ylmethyl)methylamino]carbonyl]-l-valinamide

Structural Information

Molecular Formula
C40H55N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)N(C)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C40H55N7O6/c1-26(2)36(46-38(51)47(6)25-35-42-29-19-13-14-20-30(29)43-35)37(50)44-31(21-27-15-9-7-10-16-27)33(48)23-41-24-34(49)32(22-28-17-11-8-12-18-28)45-39(52)53-40(3,4)5/h7-20,26,31-34,36,41,48-49H,21-25H2,1-6H3,(H,42,43)(H,44,50)(H,45,52)(H,46,51)/t31-,32+,33?,34-,36+/m1/s1
InChIKey
GNPDTHQRSYLWOD-DCLGFJJDSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(3R)-3-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]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

0
Patents

729.4214 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.42868 258.4
[M+Na]+ 752.41062 263.8
[M-H]- 728.41412 261.0
[M+NH4]+ 747.45522 262.5
[M+K]+ 768.38456 256.6
[M+H-H2O]+ 712.41866 235.1
[M+HCOO]- 774.41960 263.4
[M+CH3COO]- 788.43525 293.0
[M+Na-2H]- 750.39607 283.6
[M]+ 729.42085 302.0
[M]- 729.42195 302.0
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.