CID 515786

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

Structural Information

Molecular Formula
C38H48N6O6S
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)N(C)CC4=CSC(=N4)COC
InChI
InChI=1S/C38H48N6O6S/c1-26(2)35(43-37(47)44(3)22-31-25-51-34(40-31)24-49-4)36(46)42-32(19-28-14-9-6-10-15-28)33(45)20-30(18-27-12-7-5-8-13-27)41-38(48)50-23-29-16-11-17-39-21-29/h5-17,21,25-26,30,32-33,35,45H,18-20,22-24H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/t30-,32-,33-,35-/m0/s1
InChIKey
RNFFKOJVOXBXQJ-GCWKJIDRSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.33563 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.34291 262.5
[M+Na]+ 739.32485 254.2
[M-H]- 715.32835 269.8
[M+NH4]+ 734.36945 256.2
[M+K]+ 755.29879 254.2
[M+H-H2O]+ 699.33289 250.2
[M+HCOO]- 761.33383 271.5
[M+CH3COO]- 775.34948 286.7
[M+Na-2H]- 737.31030 256.9
[M]+ 716.33508 266.7
[M]- 716.33618 266.7
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.