CID 515803

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-4-[[(2s)-2-[(5-tert-butylisoxazol-3-yl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-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@H](C[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)42-32(20-28-15-10-7-11-16-28)33(45)21-30(19-27-13-8-6-9-14-27)41-37(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,41,47)(H,42,46)(H,43,48)/t30-,32-,33-,35-/m0/s1
InChIKey
AZVQNKXEAKDMDJ-GCWKJIDRSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methoxycarbonylamino]-3-methylbutanoyl]amino]-4-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]+ 700.370476 263.2
[M+Na]+ 722.352418 255.6
[M-H]- 698.355924 270.5
[M+NH4]+ 717.397023 255.4
[M+K]+ 738.326358 257.0
[M+H-H2O]+ 682.360460 250.6
[M+HCOO]- 744.361401 272.8
[M+CH3COO]- 758.377051 281.5
[M+Na-2H]- 720.337866 258.0
[M]+ 699.36265142 266.0
[M]- 699.36374858 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.