CID 481891

S-[1r*,2s*(2s*,3r*)]-n,n-[[(2-benzoxazoyl)methoxy]carbonyl]-n-[3-[[3-(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenymethyl)-propyl]-l-valinamide

Structural Information

Molecular Formula
C39H51N5O8
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)OCC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C39H51N5O8/c1-25(2)35(44-37(48)50-24-34-41-28-18-12-13-19-33(28)51-34)36(47)42-29(20-26-14-8-6-9-15-26)31(45)22-40-23-32(46)30(21-27-16-10-7-11-17-27)43-38(49)52-39(3,4)5/h6-19,25,29-32,35,40,45-46H,20-24H2,1-5H3,(H,42,47)(H,43,49)(H,44,48)/t29-,30-,31+,32+,35-/m0/s1
InChIKey
ZXGZLFRPWUKXDC-SEMKUFMMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylmethoxycarbonylamino)-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

717.3738 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.38108 260.4
[M+Na]+ 740.36302 265.3
[M-H]- 716.36652 263.9
[M+NH4]+ 735.40762 264.7
[M+K]+ 756.33696 259.7
[M+H-H2O]+ 700.37106 255.1
[M+HCOO]- 762.37200 265.5
[M+CH3COO]- 776.38765 287.1
[M+Na-2H]- 738.34847 285.6
[M]+ 717.37325 300.0
[M]- 717.37435 300.0
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.