CID 49768162

1,2-benzenedicarboxamide, n-[(1s,2s)-3-[(4r)-5,5-dimethyl-4-[[[(2-methylphenyl)methyl]amino]carbonyl]-3-thiazolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-n'-(3-pyridinylmethyl)-

Structural Information

Molecular Formula
C38H41N5O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4C(=O)NCC5=CN=CC=C5)O)(C)C
InChI
InChI=1S/C38H41N5O5S/c1-25-12-7-8-16-28(25)23-41-36(47)33-38(2,3)49-24-43(33)37(48)32(44)31(20-26-13-5-4-6-14-26)42-35(46)30-18-10-9-17-29(30)34(45)40-22-27-15-11-19-39-21-27/h4-19,21,31-33,44H,20,22-24H2,1-3H3,(H,40,45)(H,41,47)(H,42,46)/t31-,32-,33+/m0/s1
InChIKey
WCPQRJVWMLAHPR-XFCANUNOSA-N
Compound name
2-N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-N-(pyridin-3-ylmethyl)benzene-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.28284 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.29012 254.8
[M+Na]+ 702.27206 251.5
[M-H]- 678.27556 264.4
[M+NH4]+ 697.31666 251.9
[M+K]+ 718.24600 247.7
[M+H-H2O]+ 662.28010 243.3
[M+HCOO]- 724.28104 262.6
[M+CH3COO]- 738.29669 276.5
[M+Na-2H]- 700.25751 249.9
[M]+ 679.28229 254.3
[M]- 679.28339 254.3
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.