CID 456064

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

Structural Information

Molecular Formula
C39H58N6O6S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCC(CN4C[C@@H](C[C@H]4C(=O)NC(C)(C)C)OC(C)(C)C)O)C
InChI
InChI=1S/C39H58N6O6S/c1-37(2,3)44-33(48)29-20-28(51-38(4,5)6)24-45(29)23-27(46)22-41-35(50)32-39(7,8)52-36(43-32)31(34(49)40-21-26-17-13-10-14-18-26)42-30(47)19-25-15-11-9-12-16-25/h9-18,27-29,31-32,36,43,46H,19-24H2,1-8H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t27?,28-,29+,31-,32+,36-/m1/s1
InChIKey
JWSUBFSSCJHLQP-LCUHXGDQSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-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

738.4139 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.42118 264.1
[M+Na]+ 761.40312 255.9
[M-H]- 737.40662 269.0
[M+NH4]+ 756.44772 260.8
[M+K]+ 777.37706 256.0
[M+H-H2O]+ 721.41116 257.5
[M+HCOO]- 783.41210 265.6
[M+CH3COO]- 797.42775 288.4
[M+Na-2H]- 759.38857 275.1
[M]+ 738.41335 287.9
[M]- 738.41445 287.9
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.