CID 5481983

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

Structural Information

Molecular Formula
C40H49N5O4
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=CC=CC=C6N=C5
InChI
InChI=1S/C40H49N5O4/c1-40(2,3)43-39(49)35-26-44(24-28-20-30-14-8-10-16-34(30)41-23-28)17-18-45(35)25-32(46)21-31(19-27-11-5-4-6-12-27)38(48)42-37-33-15-9-7-13-29(33)22-36(37)47/h4-16,20,23,31-32,35-37,46-47H,17-19,21-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t31-,32+,35+,36-,37+/m1/s1
InChIKey
JFFVTCOLDQQGTQ-YZWOXGCDSA-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-(quinolin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.3785 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.38578 254.1
[M+Na]+ 686.36772 249.4
[M-H]- 662.37122 259.0
[M+NH4]+ 681.41232 249.6
[M+K]+ 702.34166 243.9
[M+H-H2O]+ 646.37576 241.2
[M+HCOO]- 708.37670 256.5
[M+CH3COO]- 722.39235 275.1
[M+Na-2H]- 684.35317 249.4
[M]+ 663.37795 248.7
[M]- 663.37905 248.7
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.