CID 16727971

(r)-n-(2-methylbenzyl)-3-{(2s,3s)-3-[n-(5-isoquinolinyloxyacetyl)-l-valyl]amino-2-hydroxy-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C40H47N5O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)COC4=CC=CC5=C4C=CN=C5)O)(C)C
InChI
InChI=1S/C40H47N5O6S/c1-25(2)34(44-33(46)23-51-32-17-11-16-29-21-41-19-18-30(29)32)37(48)43-31(20-27-13-7-6-8-14-27)35(47)39(50)45-24-52-40(4,5)36(45)38(49)42-22-28-15-10-9-12-26(28)3/h6-19,21,25,31,34-36,47H,20,22-24H2,1-5H3,(H,42,49)(H,43,48)(H,44,46)/t31-,34-,35-,36+/m0/s1
InChIKey
WGCYJFDQJPUAKD-VNHCKQOOSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

725.3247 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.33198 262.9
[M+Na]+ 748.31392 257.2
[M-H]- 724.31742 269.4
[M+NH4]+ 743.35852 259.0
[M+K]+ 764.28786 256.1
[M+H-H2O]+ 708.32196 252.8
[M+HCOO]- 770.32290 266.5
[M+CH3COO]- 784.33855 287.2
[M+Na-2H]- 746.29937 257.3
[M]+ 725.32415 264.8
[M]- 725.32525 264.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe