CID 481854

[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-yl)carbonyl]-l-valinamide

Structural Information

Molecular Formula
C38H50N6O6
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)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C38H50N6O6/c1-24(2)33(44-36(48)34-40-27-18-12-13-19-28(27)41-34)35(47)42-29(20-25-14-8-6-9-15-25)31(45)22-39-23-32(46)30(21-26-16-10-7-11-17-26)43-37(49)50-38(3,4)5/h6-19,24,29-33,39,45-46H,20-23H2,1-5H3,(H,40,41)(H,42,47)(H,43,49)(H,44,48)/t29-,30-,31+,32+,33-/m0/s1
InChIKey
KDIZRVTYGRWDGC-AQZMQOMZSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)-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

686.3792 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.38648 254.1
[M+Na]+ 709.36842 245.7
[M-H]- 685.37192 256.4
[M+NH4]+ 704.41302 248.0
[M+K]+ 725.34236 246.2
[M+H-H2O]+ 669.37646 243.7
[M+HCOO]- 731.37740 261.9
[M+CH3COO]- 745.39305 280.8
[M+Na-2H]- 707.35387 270.8
[M]+ 686.37865 253.2
[M]- 686.37975 253.2
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.