CID 489382

(2r)-n-[(1s,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]-2-benzyl-5-[[2-(tert-butylamino)-2-oxo-ethyl]-(cyclohexylmethyl)amino]-4-hydroxy-pentanamide

Structural Information

Molecular Formula
C39H58N6O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(CN(CC4CCCCC4)CC(=O)NC(C)(C)C)O
InChI
InChI=1S/C39H58N6O4/c1-6-27(2)36(38(49)40-23-34-41-32-19-13-14-20-33(32)42-34)43-37(48)30(21-28-15-9-7-10-16-28)22-31(46)25-45(24-29-17-11-8-12-18-29)26-35(47)44-39(3,4)5/h7,9-10,13-16,19-20,27,29-31,36,46H,6,8,11-12,17-18,21-26H2,1-5H3,(H,40,49)(H,41,42)(H,43,48)(H,44,47)/t27-,30+,31?,36-/m0/s1
InChIKey
GUYPQDCDVORJRM-GWALIVHZSA-N
Compound name
(2R)-N-[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-2-benzyl-5-[[2-(tert-butylamino)-2-oxoethyl]-(cyclohexylmethyl)amino]-4-hydroxypentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.45197 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.45925 257.7
[M+Na]+ 697.44119 248.0
[M-H]- 673.44469 260.6
[M+NH4]+ 692.48579 253.3
[M+K]+ 713.41513 246.7
[M+H-H2O]+ 657.44923 246.5
[M+HCOO]- 719.45017 264.4
[M+CH3COO]- 733.46582 284.0
[M+Na-2H]- 695.42664 251.4
[M]+ 674.45142 254.4
[M]- 674.45252 254.4
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.