CID 471196

(2s)-n'-(1h-benzimidazol-2-ylmethyl)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C43H45N7O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NCC3=NC4=CC=CC=C4N3)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C43H45N7O5/c1-43(2,3)50-40(53)30-17-9-7-16-29(30)24-37(51)35(23-27-13-5-4-6-14-27)48-42(55)36(49-41(54)34-22-21-28-15-8-10-18-31(28)45-34)25-39(52)44-26-38-46-32-19-11-12-20-33(32)47-38/h4-22,35-37,51H,23-26H2,1-3H3,(H,44,52)(H,46,47)(H,48,55)(H,49,54)(H,50,53)/t35-,36-,37+/m0/s1
InChIKey
RGXWVAVQQMHRGJ-AGSXMJPOSA-N
Compound name
(2S)-N'-(1H-benzimidazol-2-ylmethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.3482 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.35548 256.5
[M+Na]+ 762.33742 250.5
[M-H]- 738.34092 262.9
[M+NH4]+ 757.38202 248.0
[M+K]+ 778.31136 247.9
[M+H-H2O]+ 722.34546 244.2
[M+HCOO]- 784.34640 264.7
[M+CH3COO]- 798.36205 290.6
[M+Na-2H]- 760.32287 268.2
[M]+ 739.34765 255.2
[M]- 739.34875 255.2
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.