CID 5481999

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(furo[2,3-b]pyridin-2-ylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C38H47N5O5
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=CC6=C(O5)N=CC=C6
InChI
InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(23-30-20-27-13-9-15-39-37(27)48-30)16-17-43(32)22-29(44)19-28(18-25-10-5-4-6-11-25)35(46)40-34-31-14-8-7-12-26(31)21-33(34)45/h4-15,20,28-29,32-34,44-45H,16-19,21-24H2,1-3H3,(H,40,46)(H,41,47)/t28-,29+,32+,33-,34+/m1/s1
InChIKey
SIZLAJZUXGNMNI-CSKOYSJUSA-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-(furo[2,3-b]pyridin-2-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.3577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.36498 250.5
[M+Na]+ 676.34692 247.4
[M-H]- 652.35042 258.0
[M+NH4]+ 671.39152 247.5
[M+K]+ 692.32086 244.3
[M+H-H2O]+ 636.35496 239.8
[M+HCOO]- 698.35590 255.4
[M+CH3COO]- 712.37155 271.6
[M+Na-2H]- 674.33237 245.0
[M]+ 653.35715 249.0
[M]- 653.35825 249.0
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.