CID 5479514

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(2-thienylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C35H46N4O4S
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)CC5=CC=CS5
InChI
InChI=1S/C35H46N4O4S/c1-35(2,3)37-34(43)30-23-38(22-28-13-9-17-44-28)15-16-39(30)21-27(40)19-26(18-24-10-5-4-6-11-24)33(42)36-32-29-14-8-7-12-25(29)20-31(32)41/h4-14,17,26-27,30-32,40-41H,15-16,18-23H2,1-3H3,(H,36,42)(H,37,43)/t26-,27+,30+,31-,32+/m1/s1
InChIKey
GIFITZBFSOWHJC-HNPDWQJRSA-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-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.324 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.33128 244.0
[M+Na]+ 641.31322 240.4
[M-H]- 617.31672 250.4
[M+NH4]+ 636.35782 245.2
[M+K]+ 657.28716 235.9
[M+H-H2O]+ 601.32126 235.6
[M+HCOO]- 663.32220 247.0
[M+CH3COO]- 677.33785 262.1
[M+Na-2H]- 639.29867 236.4
[M]+ 618.32345 241.8
[M]- 618.32455 241.8
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.