CID 510552

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

Structural Information

Molecular Formula
C38H54N8O8
SMILES
CCCCOC(=O)[C@H]([C@@H](C)CC)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC(=CC=C2)CNC(=O)C3=C(N=CN3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)OCCCC
InChI
InChI=1S/C38H54N8O8/c1-7-11-16-53-37(51)27(23(5)9-3)45-35(49)31-29(41-21-43-31)33(47)39-19-25-14-13-15-26(18-25)20-40-34(48)30-32(44-22-42-30)36(50)46-28(24(6)10-4)38(52)54-17-12-8-2/h13-15,18,21-24,27-28H,7-12,16-17,19-20H2,1-6H3,(H,39,47)(H,40,48)(H,41,43)(H,42,44)(H,45,49)(H,46,50)/t23-,24-,27-,28-/m0/s1
InChIKey
ZGOUIJDJJMIXQC-LSGCGUROSA-N
Compound name
butyl (2S,3S)-2-[[5-[[3-[[[4-[[(2S,3S)-1-butoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.40643 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.41371 263.0
[M+Na]+ 773.39565 266.1
[M-H]- 749.39915 262.7
[M+NH4]+ 768.44025 265.1
[M+K]+ 789.36959 259.2
[M+H-H2O]+ 733.40369 239.9
[M+HCOO]- 795.40463 265.7
[M+CH3COO]- 809.42028 293.1
[M+Na-2H]- 771.38110 277.7
[M]+ 750.40588 296.6
[M]- 750.40698 296.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.