CID 49768157

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

Structural Information

Molecular Formula
C34H41N5O5S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3C(=O)NCC4=CN=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C34H41N5O5S/c1-33(2,3)38-31(43)28-34(4,5)45-21-39(28)32(44)27(40)26(18-22-12-7-6-8-13-22)37-30(42)25-16-10-9-15-24(25)29(41)36-20-23-14-11-17-35-19-23/h6-17,19,26-28,40H,18,20-21H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t26-,27-,28+/m0/s1
InChIKey
PLLUFTATPUNJHB-HZFUHODCSA-N
Compound name
2-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-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

631.28284 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.29012 245.8
[M+Na]+ 654.27206 242.7
[M-H]- 630.27556 252.7
[M+NH4]+ 649.31666 245.5
[M+K]+ 670.24600 240.2
[M+H-H2O]+ 614.28010 236.2
[M+HCOO]- 676.28104 252.3
[M+CH3COO]- 690.29669 267.8
[M+Na-2H]- 652.25751 242.2
[M]+ 631.28229 245.7
[M]- 631.28339 245.7
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.