CID 464825

(2r)-n-({(2s,3s)-2-hydroxy-4-phenyl-3-[(1,3-thiazol-5-ylmethoxy)carbonylamino]butyl}(4h-pyran-4-ylmethyl)amino)-3-methyl-2-[(methyl{[2-(methylethyl)(1,3-thiazol-4-yl)]methyl}amino)carbonylamino]butanamide

Structural Information

Molecular Formula
C35H47N7O6S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@H](C(C)C)C(=O)NN(CC2C=COC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C35H47N7O6S2/c1-23(2)31(39-34(45)41(5)18-27-21-49-33(37-27)24(3)4)32(44)40-42(17-26-11-13-47-14-12-26)19-30(43)29(15-25-9-7-6-8-10-25)38-35(46)48-20-28-16-36-22-50-28/h6-14,16,21-24,26,29-31,43H,15,17-20H2,1-5H3,(H,38,46)(H,39,45)(H,40,44)/t29-,30-,31+/m0/s1
InChIKey
BZXIEFMOSBIXEJ-RWSKJCERSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-(4H-pyran-4-ylmethyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.3029 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.31018 263.7
[M+Na]+ 748.29212 256.4
[M-H]- 724.29562 273.6
[M+NH4]+ 743.33672 259.1
[M+K]+ 764.26606 258.5
[M+H-H2O]+ 708.30016 254.1
[M+HCOO]- 770.30110 270.3
[M+CH3COO]- 784.31675 288.7
[M+Na-2H]- 746.27757 259.3
[M]+ 725.30235 270.3
[M]- 725.30345 270.3
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.