CID 5479281

N'-(1-phenyl-3-hydroxy-2-propyl)-n-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]leucine amide

Structural Information

Molecular Formula
C39H53N3O6
SMILES
CC(C)C[C@@H](C(=O)NC[C@H](CC1=CC=CC=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C39H53N3O6/c1-27(2)21-34(37(46)40-26-32(43)23-29-17-11-7-12-18-29)41-36(45)31(22-28-15-9-6-10-16-28)25-35(44)33(24-30-19-13-8-14-20-30)42-38(47)48-39(3,4)5/h6-20,27,31-35,43-44H,21-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t31-,32+,33+,34+,35+/m1/s1
InChIKey
VIZACGGLTNJQSQ-DNOAQWIPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(2S)-2-hydroxy-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.39343 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.40071 260.8
[M+Na]+ 682.38265 251.5
[M-H]- 658.38615 263.6
[M+NH4]+ 677.42725 256.2
[M+K]+ 698.35659 251.4
[M+H-H2O]+ 642.39069 249.6
[M+HCOO]- 704.39163 269.2
[M+CH3COO]- 718.40728 276.4
[M+Na-2H]- 680.36810 252.1
[M]+ 659.39288 259.9
[M]- 659.39398 259.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.