CID 455036

Chembl421410

Structural Information

Molecular Formula
C36H45N5O6S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=CC=C4)[C@@H](CC(=O)NCCO)O)C
InChI
InChI=1S/C36H45N5O6S/c1-36(2)32(34(47)39-27(20-24-12-6-3-7-13-24)28(43)22-29(44)37-18-19-42)41-35(48-36)31(33(46)38-23-26-16-10-5-11-17-26)40-30(45)21-25-14-8-4-9-15-25/h3-17,27-28,31-32,35,41-43H,18-23H2,1-2H3,(H,37,44)(H,38,46)(H,39,47)(H,40,45)/t27-,28-,31-,32+,35-/m1/s1
InChIKey
VUMYOEOGMSTKBP-FKAGININSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3R)-3-hydroxy-5-(2-hydroxyethylamino)-5-oxo-1-phenylpentan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.3091 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.31638 250.8
[M+Na]+ 698.29832 243.1
[M-H]- 674.30182 254.8
[M+NH4]+ 693.34292 247.6
[M+K]+ 714.27226 240.7
[M+H-H2O]+ 658.30636 241.2
[M+HCOO]- 720.30730 256.7
[M+CH3COO]- 734.32295 274.4
[M+Na-2H]- 696.28377 245.8
[M]+ 675.30855 247.8
[M]- 675.30965 247.8
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.