CID 481945

[1r*,2s*(2s*,3r*)]-n,n-{3-dihydro-3-oxo-2h-indazol-2-yl)-1-oxopropyl]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-l-valinamide

Structural Information

Molecular Formula
C40H54N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)CCN3C(=O)C4=CC=CC=C4N3
InChI
InChI=1S/C40H54N6O7/c1-26(2)36(44-35(49)20-21-46-38(51)29-18-12-13-19-30(29)45-46)37(50)42-31(22-27-14-8-6-9-15-27)33(47)24-41-25-34(48)32(23-28-16-10-7-11-17-28)43-39(52)53-40(3,4)5/h6-19,26,31-34,36,41,45,47-48H,20-25H2,1-5H3,(H,42,50)(H,43,52)(H,44,49)/t31-,32-,33+,34+,36-/m0/s1
InChIKey
QGARRXNPPLJNOF-QPWVHGOJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-(3-oxo-1H-indazol-2-yl)propanoylamino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4054 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.41268 255.7
[M+Na]+ 753.39462 261.3
[M-H]- 729.39812 257.8
[M+NH4]+ 748.43922 259.5
[M+K]+ 769.36856 253.4
[M+H-H2O]+ 713.40266 232.8
[M+HCOO]- 775.40360 260.5
[M+CH3COO]- 789.41925 289.2
[M+Na-2H]- 751.38007 278.5
[M]+ 730.40485 295.2
[M]- 730.40595 295.2
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.