CID 5479297

Chembl327565

Structural Information

Molecular Formula
C35H46N4O5
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H46N4O5/c1-24(2)31(33(42)37-23-28-18-12-13-19-36-28)39-32(41)27(20-25-14-8-6-9-15-25)22-30(40)29(21-26-16-10-7-11-17-26)38-34(43)44-35(3,4)5/h6-19,24,27,29-31,40H,20-23H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/t27-,29+,30+,31+/m1/s1
InChIKey
YHFVINCSVPMQLQ-SPQIZYAFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.3468 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35408 246.1
[M+Na]+ 625.33602 239.5
[M-H]- 601.33952 250.0
[M+NH4]+ 620.38062 243.4
[M+K]+ 641.30996 238.5
[M+H-H2O]+ 585.34406 234.3
[M+HCOO]- 647.34500 256.9
[M+CH3COO]- 661.36065 267.0
[M+Na-2H]- 623.32147 241.0
[M]+ 602.34625 245.5
[M]- 602.34735 245.5
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.