CID 5481989

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

Structural Information

Molecular Formula
C38H46ClN5O5
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=CN=C6C(=C5Cl)C=CO6
InChI
InChI=1S/C38H46ClN5O5/c1-38(2,3)42-36(48)31-23-43(21-27-20-40-37-30(33(27)39)13-16-49-37)14-15-44(31)22-28(45)18-26(17-24-9-5-4-6-10-24)35(47)41-34-29-12-8-7-11-25(29)19-32(34)46/h4-13,16,20,26,28,31-32,34,45-46H,14-15,17-19,21-23H2,1-3H3,(H,41,47)(H,42,48)/t26-,28+,31+,32-,34+/m1/s1
InChIKey
UFELAQKNFHLHDW-CCVAOMPMSA-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-[(4-chlorofuro[2,3-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.3187 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.32598 259.0
[M+Na]+ 710.30792 257.6
[M-H]- 686.31142 266.8
[M+NH4]+ 705.35252 255.9
[M+K]+ 726.28186 253.6
[M+H-H2O]+ 670.31596 248.7
[M+HCOO]- 732.31690 259.5
[M+CH3COO]- 746.33255 275.9
[M+Na-2H]- 708.29337 252.3
[M]+ 687.31815 260.8
[M]- 687.31925 260.8
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.