CID 514912

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-(o-tolylmethyl)thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C39H51N5O6S
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=CC(=C4)N(C)C)O)(C)C
InChI
InChI=1S/C39H51N5O6S/c1-25(2)33(42-32(45)23-50-30-19-13-18-29(21-30)43(6)7)36(47)41-31(20-27-15-9-8-10-16-27)34(46)38(49)44-24-51-39(4,5)35(44)37(48)40-22-28-17-12-11-14-26(28)3/h8-19,21,25,31,33-35,46H,20,22-24H2,1-7H3,(H,40,48)(H,41,47)(H,42,45)/t31-,33-,34-,35+/m0/s1
InChIKey
RPICWAIXNFFYST-HPSGNIKNSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-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

8
Patents

717.356 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.36328 266.9
[M+Na]+ 740.34522 260.1
[M-H]- 716.34872 275.0
[M+NH4]+ 735.38982 264.3
[M+K]+ 756.31916 260.8
[M+H-H2O]+ 700.35326 257.2
[M+HCOO]- 762.35420 273.9
[M+CH3COO]- 776.36985 292.0
[M+Na-2H]- 738.33067 258.2
[M]+ 717.35545 269.8
[M]- 717.35655 269.8
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