CID 5479511

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

Structural Information

Molecular Formula
C37H48N4O4
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=CC=C5
InChI
InChI=1S/C37H48N4O4/c1-37(2,3)39-36(45)32-25-40(23-27-14-8-5-9-15-27)18-19-41(32)24-30(42)21-29(20-26-12-6-4-7-13-26)35(44)38-34-31-17-11-10-16-28(31)22-33(34)43/h4-17,29-30,32-34,42-43H,18-25H2,1-3H3,(H,38,44)(H,39,45)/t29-,30+,32+,33-,34+/m1/s1
InChIKey
NBTQOOJUNCNMQJ-PPJSLLJVSA-N
Compound name
(2S)-4-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

612.36755 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.37483 246.0
[M+Na]+ 635.35677 241.2
[M-H]- 611.36027 251.5
[M+NH4]+ 630.40137 244.3
[M+K]+ 651.33071 236.3
[M+H-H2O]+ 595.36481 234.3
[M+HCOO]- 657.36575 251.5
[M+CH3COO]- 671.38140 265.2
[M+Na-2H]- 633.34222 239.9
[M]+ 612.36700 240.2
[M]- 612.36810 240.2
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

patents stripe