CID 45273677

Chembl538454

Structural Information

Molecular Formula
C38H63N7O6
SMILES
CCCN(C(=O)NC1CCCCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN4C(=O)C5CCC(C5)C4=O)C(C)(C)C
InChI
InChI=1S/C38H63N7O6/c1-10-18-45(35(51)39-24-14-12-11-13-15-24)42-30(46)28-27-25(38(27,8)9)20-43(28)33(49)29(37(5,6)7)41-34(50)40-26(36(2,3)4)21-44-31(47)22-16-17-23(19-22)32(44)48/h22-29H,10-21H2,1-9H3,(H,39,51)(H,42,46)(H2,40,41,50)/t22?,23?,25-,26+,27-,28-,29+/m0/s1
InChIKey
JLAARQBOUSZVKL-DEZMGRNFSA-N
Compound name
3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.484 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.49128 245.7
[M+Na]+ 736.47322 250.3
[M-H]- 712.47672 245.2
[M+NH4]+ 731.51782 248.0
[M+K]+ 752.44716 246.5
[M+H-H2O]+ 696.48126 224.6
[M+HCOO]- 758.48220 249.3
[M+CH3COO]- 772.49785 297.0
[M+Na-2H]- 734.45867 267.5
[M]+ 713.48345 267.7
[M]- 713.48455 267.7
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.