CID 471384

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

Structural Information

Molecular Formula
C36H45N5O7
SMILES
CC(C)(C)NC(=O)CN(CCC1=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/C36H45N5O7/c1-36(2,3)40-31(43)23-41(20-19-25-13-7-4-8-14-25)34(46)32(44)28(21-26-15-9-5-10-16-26)38-33(45)29(22-30(37)42)39-35(47)48-24-27-17-11-6-12-18-27/h4-18,28-29,32,44H,19-24H2,1-3H3,(H2,37,42)(H,38,45)(H,39,47)(H,40,43)/t28-,29-,32-/m0/s1
InChIKey
BLYOMGCSDUBZDA-OLWNVYNHSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[2-(tert-butylamino)-2-oxoethyl]-(2-phenylethyl)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

659.3319 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.33918 254.6
[M+Na]+ 682.32112 246.1
[M-H]- 658.32462 260.2
[M+NH4]+ 677.36572 250.3
[M+K]+ 698.29506 248.4
[M+H-H2O]+ 642.32916 242.6
[M+HCOO]- 704.33010 268.9
[M+CH3COO]- 718.34575 282.7
[M+Na-2H]- 680.30657 249.3
[M]+ 659.33135 253.9
[M]- 659.33245 253.9
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.