CID 481817

[1r*,2s*(2s*,3r*)]-n-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[(phenylmethoxy)carbonyl]-l-phenylalaninamide

Structural Information

Molecular Formula
C42H52N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C42H52N4O7/c1-42(2,3)53-41(51)45-35(25-31-18-10-5-11-19-31)38(48)28-43-27-37(47)34(24-30-16-8-4-9-17-30)44-39(49)36(26-32-20-12-6-13-21-32)46-40(50)52-29-33-22-14-7-15-23-33/h4-23,34-38,43,47-48H,24-29H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
YCWWRJFTCYORPI-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.3836 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.39088 265.2
[M+Na]+ 747.37282 254.3
[M-H]- 723.37632 270.6
[M+NH4]+ 742.41742 256.9
[M+K]+ 763.34676 255.1
[M+H-H2O]+ 707.38086 252.2
[M+HCOO]- 769.38180 275.7
[M+CH3COO]- 783.39745 286.5
[M+Na-2H]- 745.35827 261.0
[M]+ 724.38305 263.6
[M]- 724.38415 263.6
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.