CID 5289562

3-[[n-[4-methyl-piperazinyl]carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid benzyloxy-amide

Structural Information

Molecular Formula
C33H43N5O5S
SMILES
CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)CCS(=O)(=O)NOCC4=CC=CC=C4
InChI
InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1
InChIKey
PPIYQXGSPPWVLJ-CONSDPRKSA-N
Compound name
4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethoxysulfamoyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.29846 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.30574 240.1
[M+Na]+ 644.28768 234.8
[M-H]- 620.29118 246.0
[M+NH4]+ 639.33228 236.0
[M+K]+ 660.26162 230.3
[M+H-H2O]+ 604.29572 226.8
[M+HCOO]- 666.29666 247.9
[M+CH3COO]- 680.31231 265.2
[M+Na-2H]- 642.27313 240.2
[M]+ 621.29791 238.3
[M]- 621.29901 238.3
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

No patent data available for this compound.