CID 463386

Chembl322454

Structural Information

Molecular Formula
C37H50N6O8S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)C(=O)NCCCNC(=O)[C@H]3C(S[C@@H](N3)[C@@H](C(=O)OC)NC(=O)CC4=CC=CC=C4)(C)C)C
InChI
InChI=1S/C37H50N6O8S2/c1-36(2)28(42-32(52-36)26(34(48)50-5)40-24(44)20-22-14-9-7-10-15-22)30(46)38-18-13-19-39-31(47)29-37(3,4)53-33(43-29)27(35(49)51-6)41-25(45)21-23-16-11-8-12-17-23/h7-12,14-17,26-29,32-33,42-43H,13,18-21H2,1-6H3,(H,38,46)(H,39,47)(H,40,44)(H,41,45)/t26-,27-,28-,29-,32+,33+/m0/s1
InChIKey
OLBYKPSKFRRWFT-AVWWQOHWSA-N
Compound name
methyl (2R)-2-[(2R,4S)-4-[3-[[(2R,4S)-2-[(1R)-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.3132 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.32048 247.4
[M+Na]+ 793.30242 255.3
[M-H]- 769.30592 250.8
[M+NH4]+ 788.34702 252.4
[M+K]+ 809.27636 248.5
[M+H-H2O]+ 753.31046 228.2
[M+HCOO]- 815.31140 253.4
[M+CH3COO]- 829.32705 288.8
[M+Na-2H]- 791.28787 269.7
[M]+ 770.31265 286.3
[M]- 770.31375 286.3
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.