CID 481965

[1s*,2r*92r*,3s*)]-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]-d-valinamide

Structural Information

Molecular Formula
C40H55N7O6
SMILES
CC(C)(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/C40H55N7O6/c1-39(2,3)35(47-37(51)42-25-34-43-28-19-13-14-20-29(28)44-34)36(50)45-30(21-26-15-9-7-10-16-26)32(48)23-41-24-33(49)31(22-27-17-11-8-12-18-27)46-38(52)53-40(4,5)6/h7-20,30-33,35,41,48-49H,21-25H2,1-6H3,(H,43,44)(H,45,50)(H,46,52)(H2,42,47,51)/t30-,31-,32+,33+,35-/m0/s1
InChIKey
FPJBMMCIWPTRRJ-VEQOGFTMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2R)-2-(1H-benzimidazol-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoyl]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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.42868 254.2
[M+Na]+ 752.41062 260.4
[M-H]- 728.41412 255.6
[M+NH4]+ 747.45522 258.1
[M+K]+ 768.38456 253.4
[M+H-H2O]+ 712.41866 231.0
[M+HCOO]- 774.41960 259.1
[M+CH3COO]- 788.43525 289.7
[M+Na-2H]- 750.39607 277.9
[M]+ 729.42085 293.5
[M]- 729.42195 293.5
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.