CID 5493607

Chembl311979

Structural Information

Molecular Formula
C38H51N5O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)C(C)(C)C5=CN=CC=C5
InChI
InChI=1S/C38H51N5O4/c1-37(2,3)41-36(47)32-25-43(38(4,5)29-15-11-17-39-23-29)19-18-42(32)24-30(44)21-28(20-26-12-7-6-8-13-26)35(46)40-34-31-16-10-9-14-27(31)22-33(34)45/h6-17,23,28,30,32-34,44-45H,18-22,24-25H2,1-5H3,(H,40,46)(H,41,47)/t28-,30+,32+,33-,34+/m1/s1
InChIKey
ABIINSUCXHLJLC-TWTDXSNUSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(2-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.3941 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.40138 250.9
[M+Na]+ 664.38332 245.8
[M-H]- 640.38682 255.4
[M+NH4]+ 659.42792 246.8
[M+K]+ 680.35726 241.6
[M+H-H2O]+ 624.39136 239.3
[M+HCOO]- 686.39230 253.2
[M+CH3COO]- 700.40795 270.9
[M+Na-2H]- 662.36877 246.6
[M]+ 641.39355 245.5
[M]- 641.39465 245.5
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.