CID 510553

Butyl (2s)-2-[(4-{n-[(3-{[(5-{n-[(1s)-1-(butoxycarbonyl)-2-methylpropyl]carbamoyl}imidazol-4-yl)carbonylamino]methyl}phenyl)methyl]carbamoyl}imidazol-5-yl)carbonylamino]-3-methylbutanoate

Structural Information

Molecular Formula
C36H50N8O8
SMILES
CCCCOC(=O)[C@H](C(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC(=CC=C2)CNC(=O)C3=C(N=CN3)C(=O)N[C@@H](C(C)C)C(=O)OCCCC
InChI
InChI=1S/C36H50N8O8/c1-7-9-14-51-35(49)25(21(3)4)43-33(47)29-27(39-19-41-29)31(45)37-17-23-12-11-13-24(16-23)18-38-32(46)28-30(42-20-40-28)34(48)44-26(22(5)6)36(50)52-15-10-8-2/h11-13,16,19-22,25-26H,7-10,14-15,17-18H2,1-6H3,(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,43,47)(H,44,48)/t25-,26-/m0/s1
InChIKey
PIBIRHZIPONCJC-UIOOFZCWSA-N
Compound name
butyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-butoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.3752 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.38248 257.3
[M+Na]+ 745.36442 260.3
[M-H]- 721.36792 256.9
[M+NH4]+ 740.40902 259.4
[M+K]+ 761.33836 253.8
[M+H-H2O]+ 705.37246 234.3
[M+HCOO]- 767.37340 260.2
[M+CH3COO]- 781.38905 288.1
[M+Na-2H]- 743.34987 271.8
[M]+ 722.37465 290.9
[M]- 722.37575 290.9
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.