CID 469661

Chembl332042

Structural Information

Molecular Formula
C37H49N5O7
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=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C37H49N5O7/c1-24(2)32(39-36(46)48-5)34(44)38-30(21-26-13-9-7-10-14-26)31(43)23-42(41-35(45)33(25(3)4)40-37(47)49-6)22-27-17-19-29(20-18-27)28-15-11-8-12-16-28/h7-20,24-25,30-33,43H,21-23H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t30-,31-,32-,33-/m0/s1
InChIKey
VEOLQCNMFWRLEI-YRCZKMHPSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

675.3632 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.37048 263.2
[M+Na]+ 698.35242 254.1
[M-H]- 674.35592 269.2
[M+NH4]+ 693.39702 258.7
[M+K]+ 714.32636 258.0
[M+H-H2O]+ 658.36046 251.0
[M+HCOO]- 720.36140 277.2
[M+CH3COO]- 734.37705 288.8
[M+Na-2H]- 696.33787 253.9
[M]+ 675.36265 264.3
[M]- 675.36375 264.3
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