CID 484187

1,6-diphenyl-2(s),5(s)-di[n-[2(s)-n(benzyloxycarbonyl)amino-3-pyrazol-1-ylpropanoyl]amino]-3,4-cis-epoxyhexane

Structural Information

Molecular Formula
C48H50N6O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CN4C=CC=C4)NC(=O)OCC5=CC=CC=C5)NC(=O)[C@H](CN6C=CC=C6)NC(=O)OCC7=CC=CC=C7
InChI
InChI=1S/C48H50N6O7/c55-45(41(31-53-25-13-14-26-53)51-47(57)59-33-37-21-9-3-10-22-37)49-39(29-35-17-5-1-6-18-35)43-44(61-43)40(30-36-19-7-2-8-20-36)50-46(56)42(32-54-27-15-16-28-54)52-48(58)60-34-38-23-11-4-12-24-38/h1-28,39-44H,29-34H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42-,43-,44+/m0/s1
InChIKey
OAQHGJHIYMZDJU-GCXOEQSJSA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[[(1S)-2-phenyl-1-[(2S,3R)-3-[(1S)-2-phenyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyrrol-1-ylpropanoyl]amino]ethyl]oxiran-2-yl]ethyl]amino]-3-pyrrol-1-ylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.3741 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.38138 249.6
[M+Na]+ 845.36332 241.5
[M-H]- 821.36682 265.7
[M+NH4]+ 840.40792 234.7
[M+K]+ 861.33726 241.7
[M+H-H2O]+ 805.37136 239.6
[M+HCOO]- 867.37230 265.6
[M+CH3COO]- 881.38795 297.5
[M+Na-2H]- 843.34877 279.0
[M]+ 822.37355 253.9
[M]- 822.37465 253.9
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.