CID 5481987

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

Structural Information

Molecular Formula
C37H49N5O5
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=C(N=CC=C5)OC
InChI
InChI=1S/C37H49N5O5/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/t28-,29+,31+,32-,33+/m1/s1
InChIKey
NMHZNRIVIFPIMI-PXQQMZJSSA-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-[(2-methoxy-3-pyridinyl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.37335 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.38063 251.7
[M+Na]+ 666.36257 247.2
[M-H]- 642.36607 256.4
[M+NH4]+ 661.40717 247.5
[M+K]+ 682.33651 243.2
[M+H-H2O]+ 626.37061 239.4
[M+HCOO]- 688.37155 255.9
[M+CH3COO]- 702.38720 271.3
[M+Na-2H]- 664.34802 245.7
[M]+ 643.37280 248.1
[M]- 643.37390 248.1
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.