CID 471385

3-{(2s)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-n-{[n-(tert-butyl)carbamoyl]methyl}-2-hydroxy-4-phenyl-n-(3-phenylpropyl)butanamide

Structural Information

Molecular Formula
C37H47N5O7
SMILES
CC(C)(C)NC(=O)CN(CCCC1=CC=CC=C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C37H47N5O7/c1-37(2,3)41-32(44)24-42(21-13-20-26-14-7-4-8-15-26)35(47)33(45)29(22-27-16-9-5-10-17-27)39-34(46)30(23-31(38)43)40-36(48)49-25-28-18-11-6-12-19-28/h4-12,14-19,29-30,33,45H,13,20-25H2,1-3H3,(H2,38,43)(H,39,46)(H,40,48)(H,41,44)/t29-,30-,33-/m0/s1
InChIKey
LYIVAUSVIKFTGJ-NGCAANIMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[2-(tert-butylamino)-2-oxoethyl]-(3-phenylpropyl)amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.34753 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35481 258.6
[M+Na]+ 696.33675 249.6
[M-H]- 672.34025 263.9
[M+NH4]+ 691.38135 253.7
[M+K]+ 712.31069 251.8
[M+H-H2O]+ 656.34479 246.4
[M+HCOO]- 718.34573 272.5
[M+CH3COO]- 732.36138 285.3
[M+Na-2H]- 694.32220 252.9
[M]+ 673.34698 258.1
[M]- 673.34808 258.1
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.