CID 467989

Chembl114227

Structural Information

Molecular Formula
C37H50N6O7
SMILES
CC(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)42-43(22-26-16-18-27(19-17-26)28-15-11-12-20-38-28)23-30(44)29(21-25-13-9-8-10-14-25)39-34(46)32(37(3,4)5)41-36(48)50-7/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,46)(H,40,47)(H,41,48)(H,42,45)/t29-,30-,31-,32+/m0/s1
InChIKey
JFYUUFVUMXSOIH-RTNMLALUSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

690.3741 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.38138 260.9
[M+Na]+ 713.36332 252.3
[M-H]- 689.36682 266.3
[M+NH4]+ 708.40792 254.9
[M+K]+ 729.33726 256.2
[M+H-H2O]+ 673.37136 248.8
[M+HCOO]- 735.37230 273.3
[M+CH3COO]- 749.38795 290.2
[M+Na-2H]- 711.34877 287.6
[M]+ 690.37355 262.5
[M]- 690.37465 262.5
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.