CID 468388

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

Structural Information

Molecular Formula
C33H38N6O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4N3)O
InChI
InChI=1S/C33H38N6O5/c1-33(2,3)39-30(42)22-14-8-7-13-21(22)18-27(40)25(17-20-11-5-4-6-12-20)37-31(43)26(19-28(34)41)38-32(44)29-35-23-15-9-10-16-24(23)36-29/h4-16,25-27,40H,17-19H2,1-3H3,(H2,34,41)(H,35,36)(H,37,43)(H,38,44)(H,39,42)/t25-,26-,27+/m0/s1
InChIKey
QNRSGLNMCOHIGQ-GMQQYTKMSA-N
Compound name
(2S)-2-(1H-benzimidazole-2-carbonylamino)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.29034 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.29762 237.0
[M+Na]+ 621.27956 233.4
[M-H]- 597.28306 241.3
[M+NH4]+ 616.32416 235.2
[M+K]+ 637.25350 231.5
[M+H-H2O]+ 581.28760 226.6
[M+HCOO]- 643.28854 249.1
[M+CH3COO]- 657.30419 266.5
[M+Na-2H]- 619.26501 235.1
[M]+ 598.28979 234.8
[M]- 598.29089 234.8
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.