CID 515759

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-3-methyl-2-[(6-methylpyrazin-2-yl)methoxycarbonylamino]butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C37H44N6O6
SMILES
CC1=CN=CC(=N1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C37H44N6O6/c1-25(2)34(43-37(47)49-24-31-22-39-20-26(3)40-31)35(45)41-30(17-27-11-6-4-7-12-27)19-33(44)32(18-28-13-8-5-9-14-28)42-36(46)48-23-29-15-10-16-38-21-29/h4-16,20-22,25,30,32-34,44H,17-19,23-24H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)/t30-,32-,33-,34-/m0/s1
InChIKey
FBAJGUWCOMEALK-DYTOPAQESA-N
Compound name
(6-methylpyrazin-2-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-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

668.3322 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.33948 251.5
[M+Na]+ 691.32142 244.7
[M-H]- 667.32492 256.2
[M+NH4]+ 686.36602 242.7
[M+K]+ 707.29536 243.1
[M+H-H2O]+ 651.32946 236.8
[M+HCOO]- 713.33040 261.7
[M+CH3COO]- 727.34605 276.4
[M+Na-2H]- 689.30687 248.5
[M]+ 668.33165 251.8
[M]- 668.33275 251.8
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.