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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.