CID 456065

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

Structural Information

Molecular Formula
C37H54N6O6S
SMILES
CCO[C@H]1C[C@H](N(C1)CC(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)C(=O)NC(C)(C)C
InChI
InChI=1S/C37H54N6O6S/c1-7-49-27-19-28(32(46)42-36(2,3)4)43(23-27)22-26(44)21-39-34(48)31-37(5,6)50-35(41-31)30(33(47)38-20-25-16-12-9-13-17-25)40-29(45)18-24-14-10-8-11-15-24/h8-17,26-28,30-31,35,41,44H,7,18-23H2,1-6H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t26?,27-,28-,30+,31-,35+/m0/s1
InChIKey
SRLQMLZZYWJJOR-ZKMBUJMVSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[(2S,4S)-2-(tert-butylcarbamoyl)-4-ethoxypyrrolidin-1-yl]-2-hydroxypropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.38257 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.38985 258.9
[M+Na]+ 733.37179 251.4
[M-H]- 709.37529 263.9
[M+NH4]+ 728.41639 256.6
[M+K]+ 749.34573 250.5
[M+H-H2O]+ 693.37983 251.4
[M+HCOO]- 755.38077 262.5
[M+CH3COO]- 769.39642 283.4
[M+Na-2H]- 731.35724 272.4
[M]+ 710.38202 257.8
[M]- 710.38312 257.8
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

No patent data available for this compound.