CID 515789

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

Structural Information

Molecular Formula
C39H48N6O7S
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=CSC(=N4)N5CCOCC5
InChI
InChI=1S/C39H48N6O7S/c1-27(2)35(44-39(49)52-25-32-26-53-37(41-32)45-16-18-50-19-17-45)36(47)43-33(21-29-12-7-4-8-13-29)34(46)22-31(20-28-10-5-3-6-11-28)42-38(48)51-24-30-14-9-15-40-23-30/h3-15,23,26-27,31,33-35,46H,16-22,24-25H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)/t31-,33-,34-,35-/m0/s1
InChIKey
CUIIPLKJCMMEAC-OZFLXDGESA-N
Compound name
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl 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

744.3305 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.33778 256.7
[M+Na]+ 767.31972 247.0
[M-H]- 743.32322 264.3
[M+NH4]+ 762.36432 245.6
[M+K]+ 783.29366 247.3
[M+H-H2O]+ 727.32776 244.4
[M+HCOO]- 789.32870 259.5
[M+CH3COO]- 803.34435 284.3
[M+Na-2H]- 765.30517 251.9
[M]+ 744.32995 256.5
[M]- 744.33105 256.5
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.