CID 13891128

Chembl382977

Structural Information

Molecular Formula
C34H53N5O7S
SMILES
CC(C)S(=O)(=O)CC[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H53N5O7S/c1-23(2)47(44,45)17-16-30(40)27(18-24-12-8-6-9-13-24)37-32(42)29(20-26-21-35-22-36-26)38-31(41)28(19-25-14-10-7-11-15-25)39-33(43)46-34(3,4)5/h7,10-11,14-15,21-24,27-30,40H,6,8-9,12-13,16-20H2,1-5H3,(H,35,36)(H,37,42)(H,38,41)(H,39,43)/t27-,28-,29-,30-/m0/s1
InChIKey
JKJRNMWCKRTZJU-KRCBVYEFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylsulfonylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

675.3666 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.37388 249.8
[M+Na]+ 698.35582 239.9
[M-H]- 674.35932 250.5
[M+NH4]+ 693.40042 244.5
[M+K]+ 714.32976 240.1
[M+H-H2O]+ 658.36386 241.1
[M+HCOO]- 720.36480 249.7
[M+CH3COO]- 734.38045 272.1
[M+Na-2H]- 696.34127 244.6
[M]+ 675.36605 247.9
[M]- 675.36715 247.9
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.