CID 467979

Chembl324521

Structural Information

Molecular Formula
C36H48N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C36H48N6O7/c1-23(2)31(39-35(46)48-5)33(44)38-29(20-25-12-8-7-9-13-25)30(43)22-42(41-34(45)32(24(3)4)40-36(47)49-6)21-26-15-17-27(18-16-26)28-14-10-11-19-37-28/h7-19,23-24,29-32,43H,20-22H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t29-,30-,31-,32-/m0/s1
InChIKey
VYMKRRDHEOUFPR-YDPTYEFTSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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

15
Patents

676.35846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.36574 259.7
[M+Na]+ 699.34768 250.9
[M-H]- 675.35118 265.0
[M+NH4]+ 694.39228 253.9
[M+K]+ 715.32162 254.7
[M+H-H2O]+ 659.35572 247.1
[M+HCOO]- 721.35666 272.9
[M+CH3COO]- 735.37231 288.6
[M+Na-2H]- 697.33313 252.0
[M]+ 676.35791 261.0
[M]- 676.35901 261.0
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

patents stripe