CID 5479443

Cyclohexanehexamide, .delta.-[[[(1,1-dimethylethoxy)carbonyl]histidinyl]amino]-.gamma.-hydroxy-.alpha.-(1-methylethyl)-n-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]

Structural Information

Molecular Formula
C38H61N7O6
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)OC(C)(C)C)O)C(C)C
InChI
InChI=1S/C38H61N7O6/c1-8-25(4)33(36(49)41-22-27-16-12-13-17-40-27)45-34(47)29(24(2)3)20-32(46)30(18-26-14-10-9-11-15-26)43-35(48)31(19-28-21-39-23-42-28)44-37(50)51-38(5,6)7/h12-13,16-17,21,23-26,29-33,46H,8-11,14-15,18-20,22H2,1-7H3,(H,39,42)(H,41,49)(H,43,48)(H,44,50)(H,45,47)/t25?,29-,30-,31?,32-,33-/m0/s1
InChIKey
JEMNPQLEUQPAEE-HNRRUXHVSA-N
Compound name
tert-butyl N-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.4683 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.47558 259.9
[M+Na]+ 734.45752 247.1
[M-H]- 710.46102 259.9
[M+NH4]+ 729.50212 251.3
[M+K]+ 750.43146 249.5
[M+H-H2O]+ 694.46556 249.7
[M+HCOO]- 756.46650 262.0
[M+CH3COO]- 770.48215 287.5
[M+Na-2H]- 732.44297 278.1
[M]+ 711.46775 290.6
[M]- 711.46885 290.6
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.