CID 515784

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

Structural Information

Molecular Formula
C37H45N5O7S
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)COC
InChI
InChI=1S/C37H45N5O7S/c1-25(2)34(42-37(46)49-22-30-24-50-33(39-30)23-47-3)35(44)41-31(18-27-13-8-5-9-14-27)32(43)19-29(17-26-11-6-4-7-12-26)40-36(45)48-21-28-15-10-16-38-20-28/h4-16,20,24-25,29,31-32,34,43H,17-19,21-23H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)/t29-,31-,32-,34-/m0/s1
InChIKey
WVYVSMXJBKALFJ-JKAXMSHYSA-N
Compound name
[2-(methoxymethyl)-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

703.30396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.31124 258.6
[M+Na]+ 726.29318 251.1
[M-H]- 702.29668 264.7
[M+NH4]+ 721.33778 252.3
[M+K]+ 742.26712 250.3
[M+H-H2O]+ 686.30122 246.5
[M+HCOO]- 748.30216 266.6
[M+CH3COO]- 762.31781 278.3
[M+Na-2H]- 724.27863 253.0
[M]+ 703.30341 263.1
[M]- 703.30451 263.1
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.