CID 477377

1-[3-((r)-3,5-dibenzyl-2-oxo-pyrrolidin-1-yl)-2-hydroxy-propyl]-4-pyridin-3-ylmethyl-piperazine-2-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C36H47N5O3
SMILES
CC(C)(C)NC(=O)C1CN(CCN1CC(CN2[C@H](CC(C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)O)CC5=CN=CC=C5
InChI
InChI=1S/C36H47N5O3/c1-36(2,3)38-34(43)33-26-39(23-29-15-10-16-37-22-29)17-18-40(33)24-32(42)25-41-31(20-28-13-8-5-9-14-28)21-30(35(41)44)19-27-11-6-4-7-12-27/h4-16,22,30-33,42H,17-21,23-26H2,1-3H3,(H,38,43)/t30?,31-,32?,33?/m0/s1
InChIKey
HUWUOXMNKMOAEV-WNXYDGTBSA-N
Compound name
N-tert-butyl-1-[3-[(5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.3679 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.37518 247.8
[M+Na]+ 620.35712 245.4
[M-H]- 596.36062 254.4
[M+NH4]+ 615.40172 243.9
[M+K]+ 636.33106 238.0
[M+H-H2O]+ 580.36516 233.0
[M+HCOO]- 642.36610 253.0
[M+CH3COO]- 656.38175 260.7
[M+Na-2H]- 618.34257 240.4
[M]+ 597.36735 242.0
[M]- 597.36845 242.0
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.