CID 472043

(2r,4s)-2-[(1r)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[2-hydroxy-3-[(2s)-2-(isobutylcarbamoyl)pyrrolidin-1-yl]propyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C35H50N6O5S
SMILES
CC(C)CNC(=O)[C@@H]1CCCN1CC(CNC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4)(C)C)O
InChI
InChI=1S/C35H50N6O5S/c1-23(2)19-36-31(44)27-16-11-17-41(27)22-26(42)21-38-33(46)30-35(3,4)47-34(40-30)29(32(45)37-20-25-14-9-6-10-15-25)39-28(43)18-24-12-7-5-8-13-24/h5-10,12-15,23,26-27,29-30,34,40,42H,11,16-22H2,1-4H3,(H,36,44)(H,37,45)(H,38,46)(H,39,43)/t26?,27-,29+,30-,34+/m0/s1
InChIKey
HNTKPDBSNAPMAR-CMUMGPORSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-hydroxy-3-[(2S)-2-(2-methylpropylcarbamoyl)pyrrolidin-1-yl]propyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.3563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36358 250.3
[M+Na]+ 689.34552 242.7
[M-H]- 665.34902 255.2
[M+NH4]+ 684.39012 249.4
[M+K]+ 705.31946 240.9
[M+H-H2O]+ 649.35356 242.0
[M+HCOO]- 711.35450 254.9
[M+CH3COO]- 725.37015 275.5
[M+Na-2H]- 687.33097 241.5
[M]+ 666.35575 246.9
[M]- 666.35685 246.9
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

No patent data available for this compound.