CID 5482751

(2r,6r)-n-[(1r,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]-n'-[(1s,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]-2,6-dibenzyl-4-hydroxy-heptanediamide

Structural Information

Molecular Formula
C49H60N8O5
SMILES
CC[C@H](C)[C@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC5=NC6=CC=CC=C6N5)O
InChI
InChI=1S/C49H60N8O5/c1-5-31(3)44(48(61)50-29-42-52-38-21-13-14-22-39(38)53-42)56-46(59)35(25-33-17-9-7-10-18-33)27-37(58)28-36(26-34-19-11-8-12-20-34)47(60)57-45(32(4)6-2)49(62)51-30-43-54-40-23-15-16-24-41(40)55-43/h7-24,31-32,35-37,44-45,58H,5-6,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,53)(H,54,55)(H,56,59)(H,57,60)/t31-,32-,35+,36+,37?,44-,45+/m0/s1
InChIKey
OSHGFGHMSBGKBM-ZLMYHDAYSA-N
Compound name
(2R,6R)-N-[(2R,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-N'-[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-2,6-dibenzyl-4-hydroxyheptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.4687 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.47598 265.1
[M+Na]+ 863.45792 272.4
[M-H]- 839.46142 267.6
[M+NH4]+ 858.50252 269.9
[M+K]+ 879.43186 265.4
[M+H-H2O]+ 823.46596 240.8
[M+HCOO]- 885.46690 270.4
[M+CH3COO]- 899.48255 273.1
[M+Na-2H]- 861.44337 282.2
[M]+ 840.46815 314.5
[M]- 840.46925 314.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.