CID 464778

{(1s,2s)-1-benzyl-2-hydroxy-3-[n'-{(r)-2-[3-(2-isopropyl-thiazol-4-ylmethyl)-3-methyl-ureido]-3-methyl-butanoyl}-n-(tetrahydro-furan-3-ylmethyl)-hydrazino]-propyl}-carbamic acid thiazol-5-ylmethyl ester

Structural Information

Molecular Formula
C34H49N7O6S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@H](C(C)C)C(=O)NN(CC2CCOC2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C34H49N7O6S2/c1-22(2)30(38-33(44)40(5)16-26-20-48-32(36-26)23(3)4)31(43)39-41(15-25-11-12-46-18-25)17-29(42)28(13-24-9-7-6-8-10-24)37-34(45)47-19-27-14-35-21-49-27/h6-10,14,20-23,25,28-30,42H,11-13,15-19H2,1-5H3,(H,37,45)(H,38,44)(H,39,43)/t25?,28-,29-,30+/m0/s1
InChIKey
SIMIURLCJKUVNB-HJKUHESWSA-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]-(oxolan-3-ylmethyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.3186 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.32588 262.7
[M+Na]+ 738.30782 255.0
[M-H]- 714.31132 273.5
[M+NH4]+ 733.35242 260.7
[M+K]+ 754.28176 258.4
[M+H-H2O]+ 698.31586 254.8
[M+HCOO]- 760.31680 269.4
[M+CH3COO]- 774.33245 285.8
[M+Na-2H]- 736.29327 255.8
[M]+ 715.31805 269.1
[M]- 715.31915 269.1
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.