CID 515804

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

Structural Information

Molecular Formula
C39H49N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NOC(=C4)C(C)(C)C
InChI
InChI=1S/C39H49N5O7/c1-26(2)35(43-38(48)50-25-31-22-34(51-44-31)39(3,4)5)36(46)41-30(19-27-13-8-6-9-14-27)21-33(45)32(20-28-15-10-7-11-16-28)42-37(47)49-24-29-17-12-18-40-23-29/h6-18,22-23,26,30,32-33,35,45H,19-21,24-25H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)/t30-,32-,33-,35-/m0/s1
InChIKey
MGAQNPINLNQRCC-GCWKJIDRSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.3632 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.37048 263.2
[M+Na]+ 722.35242 255.6
[M-H]- 698.35592 270.5
[M+NH4]+ 717.39702 255.4
[M+K]+ 738.32636 257.0
[M+H-H2O]+ 682.36046 250.6
[M+HCOO]- 744.36140 272.8
[M+CH3COO]- 758.37705 281.5
[M+Na-2H]- 720.33787 258.0
[M]+ 699.36265 266.0
[M]- 699.36375 266.0
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.