CID 454917

(2s,4s,5s)-6-cyclohexyl-4-hydroxy-5-[[3-(1h-imidazol-5-yl)-2-[[2-(1-naphthyloxy)acetyl]amino]propanoyl]amino]-2-isopropyl-n-[(1s)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]hexanamide

Structural Information

Molecular Formula
C45H61N7O6
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)C(C)C
InChI
InChI=1S/C45H61N7O6/c1-5-30(4)42(45(57)48-26-33-18-11-12-21-47-33)52-43(55)36(29(2)3)24-39(53)37(22-31-14-7-6-8-15-31)51-44(56)38(23-34-25-46-28-49-34)50-41(54)27-58-40-20-13-17-32-16-9-10-19-35(32)40/h9-13,16-21,25,28-31,36-39,42,53H,5-8,14-15,22-24,26-27H2,1-4H3,(H,46,49)(H,48,57)(H,50,54)(H,51,56)(H,52,55)/t30?,36-,37-,38?,39-,42-/m0/s1
InChIKey
VIIORGGCTLITHW-JMXRLGSOSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

795.4683 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.47558 266.5
[M+Na]+ 818.45752 270.6
[M-H]- 794.46102 267.7
[M+NH4]+ 813.50212 269.7
[M+K]+ 834.43146 262.6
[M+H-H2O]+ 778.46556 241.7
[M+HCOO]- 840.46650 270.4
[M+CH3COO]- 854.48215 301.6
[M+Na-2H]- 816.44297 288.7
[M]+ 795.46775 309.0
[M]- 795.46885 309.0
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.