CID 515756

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-3-methyl-2-(pyrazin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C36H42N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=CN=C4
InChI
InChI=1S/C36H42N6O6/c1-25(2)33(42-36(46)48-24-30-22-38-16-17-39-30)34(44)41-31(19-27-12-7-4-8-13-27)32(43)20-29(18-26-10-5-3-6-11-26)40-35(45)47-23-28-14-9-15-37-21-28/h3-17,21-22,25,29,31-33,43H,18-20,23-24H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t29-,31-,32-,33-/m0/s1
InChIKey
BSLRJBLSEOQXKG-BBXFGWPUSA-N
Compound name
pyrazin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.32388 245.9
[M+Na]+ 677.30582 238.6
[M-H]- 653.30932 250.4
[M+NH4]+ 672.35042 237.4
[M+K]+ 693.27976 237.0
[M+H-H2O]+ 637.31386 231.2
[M+HCOO]- 699.31480 256.5
[M+CH3COO]- 713.33045 272.4
[M+Na-2H]- 675.29127 244.2
[M]+ 654.31605 245.4
[M]- 654.31715 245.4
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.