CID 461971

1-(4-cyanophenyl)-5(s)-2,5-bis[[2-n-(methoxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C32H44N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C#N)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C32H44N6O7/c1-20(2)27(35-31(42)44-5)29(40)34-25(16-22-10-8-7-9-11-22)26(39)19-38(18-24-14-12-23(17-33)13-15-24)37-30(41)28(21(3)4)36-32(43)45-6/h7-15,20-21,25-28,39H,16,18-19H2,1-6H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t25-,26-,27-,28-/m0/s1
InChIKey
NGENEEIMKUIFLY-LJWNLINESA-N
Compound name
methyl N-[(2S)-1-[2-[(4-cyanophenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.32715 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33443 260.4
[M+Na]+ 647.31637 255.3
[M-H]- 623.31987 262.0
[M+NH4]+ 642.36097 266.6
[M+K]+ 663.29031 258.5
[M+H-H2O]+ 607.32441 243.1
[M+HCOO]- 669.32535 243.5
[M+CH3COO]- 683.34100 281.7
[M+Na-2H]- 645.30182 249.2
[M]+ 624.32660 255.9
[M]- 624.32770 255.9
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.