CID 479180

[(1s,2r)-1-[[(2r,4s)-4-(2-amino-3-methyl-butanoyl)oxy-2-benzyl-5-[(2s)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]pentanoyl]amino]indan-2-yl] 2-amino-3-methyl-butanoate

Structural Information

Molecular Formula
C46H65N7O6
SMILES
CC(C)C(C(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)OC(=O)C(C(C)C)N)N
InChI
InChI=1S/C46H65N7O6/c1-29(2)39(47)44(56)58-35(27-53-21-20-52(26-32-16-13-19-49-25-32)28-37(53)43(55)51-46(5,6)7)23-34(22-31-14-9-8-10-15-31)42(54)50-41-36-18-12-11-17-33(36)24-38(41)59-45(57)40(48)30(3)4/h8-19,25,29-30,34-35,37-41H,20-24,26-28,47-48H2,1-7H3,(H,50,54)(H,51,55)/t34-,35+,37+,38-,39?,40?,41+/m1/s1
InChIKey
LSZVPYMYZVWLAH-NCLAFEKKSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-4-(2-amino-3-methylbutanoyl)oxy-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.49963 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.50691 274.3
[M+Na]+ 834.48885 279.0
[M-H]- 810.49235 275.3
[M+NH4]+ 829.53345 277.4
[M+K]+ 850.46279 269.3
[M+H-H2O]+ 794.49689 250.2
[M+HCOO]- 856.49783 278.0
[M+CH3COO]- 870.51348 311.6
[M+Na-2H]- 832.47430 297.1
[M]+ 811.49908 314.0
[M]- 811.50018 314.0
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.