CID 456061

3-[(2r)-3-[[(2r,4s)-2-[(1r)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]-2-hydroxy-propyl]-n-tert-butyl-2,2,5,5-tetramethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C38H56N6O5S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC[C@H](CN4C(C(SC4(C)C)(C)C)C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C38H56N6O5S2/c1-35(2,3)43-33(49)30-37(6,7)51-38(8,9)44(30)23-26(45)22-40-32(48)29-36(4,5)50-34(42-29)28(31(47)39-21-25-18-14-11-15-19-25)41-27(46)20-24-16-12-10-13-17-24/h10-19,26,28-30,34,42,45H,20-23H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,43,49)/t26-,28-,29+,30?,34-/m1/s1
InChIKey
FPOGADOXSWEXEE-ADZFLJRLSA-N
Compound name
3-[(2R)-3-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-2-hydroxypropyl]-N-tert-butyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.37537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.38265 254.6
[M+Na]+ 763.36459 249.5
[M-H]- 739.36809 258.1
[M+NH4]+ 758.40919 255.8
[M+K]+ 779.33853 247.9
[M+H-H2O]+ 723.37263 251.1
[M+HCOO]- 785.37357 252.7
[M+CH3COO]- 799.38922 286.0
[M+Na-2H]- 761.35004 262.4
[M]+ 740.37482 255.8
[M]- 740.37592 255.8
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.