CID 455038

Chembl320637

Structural Information

Molecular Formula
C37H47N5O6S
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)NCCCO)O)C
InChI
InChI=1S/C37H47N5O6S/c1-37(2)33(35(48)40-28(21-25-13-6-3-7-14-25)29(44)23-30(45)38-19-12-20-43)42-36(49-37)32(34(47)39-24-27-17-10-5-11-18-27)41-31(46)22-26-15-8-4-9-16-26/h3-11,13-18,28-29,32-33,36,42-44H,12,19-24H2,1-2H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t28-,29-,32-,33+,36-/m1/s1
InChIKey
HXJSATUOCIKVSP-CNWNPRAGSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3R)-3-hydroxy-5-(3-hydroxypropylamino)-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

689.3247 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.33198 254.3
[M+Na]+ 712.31392 246.1
[M-H]- 688.31742 258.1
[M+NH4]+ 707.35852 250.5
[M+K]+ 728.28786 243.6
[M+H-H2O]+ 672.32196 244.5
[M+HCOO]- 734.32290 259.8
[M+CH3COO]- 748.33855 277.1
[M+Na-2H]- 710.29937 248.9
[M]+ 689.32415 251.5
[M]- 689.32525 251.5
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.