CID 481856

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

Structural Information

Molecular Formula
C40H54N6O6
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)CCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C40H54N6O6/c1-26(2)37(46-36(49)21-20-35-42-29-18-12-13-19-30(29)43-35)38(50)44-31(22-27-14-8-6-9-15-27)33(47)24-41-25-34(48)32(23-28-16-10-7-11-17-28)45-39(51)52-40(3,4)5/h6-19,26,31-34,37,41,47-48H,20-25H2,1-5H3,(H,42,43)(H,44,50)(H,45,51)(H,46,49)/t31-,32-,33+,34+,37-/m0/s1
InChIKey
UCJGTDOMGUSTIJ-TZBCRVIHSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-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

714.41046 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.41774 261.6
[M+Na]+ 737.39968 252.3
[M-H]- 713.40318 263.5
[M+NH4]+ 732.44428 254.3
[M+K]+ 753.37362 252.6
[M+H-H2O]+ 697.40772 250.9
[M+HCOO]- 759.40866 268.7
[M+CH3COO]- 773.42431 286.0
[M+Na-2H]- 735.38513 276.6
[M]+ 714.40991 261.2
[M]- 714.41101 261.2
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.