CID 466184

N-[(1s,3s)-1-benzyl-2-hydroxy-3-[[3-methyl-2-[3-(2-pyridyl)propanoylamino]butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-[3-(2-pyridyl)propanoylamino]butanamide

Structural Information

Molecular Formula
C43H54N6O5
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)CCC3=CC=CC=N3)O)NC(=O)CCC4=CC=CC=N4
InChI
InChI=1S/C43H54N6O5/c1-29(2)39(48-37(50)23-21-33-19-11-13-25-44-33)42(53)46-35(27-31-15-7-5-8-16-31)41(52)36(28-32-17-9-6-10-18-32)47-43(54)40(30(3)4)49-38(51)24-22-34-20-12-14-26-45-34/h5-20,25-26,29-30,35-36,39-41,52H,21-24,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t35-,36-,39?,40?,41?/m0/s1
InChIKey
AIJDHPXDBFALDV-ZZHFZPARSA-N
Compound name
N-[(2S,4S)-3-hydroxy-4-[[3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.4156 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.42288 267.8
[M+Na]+ 757.40482 256.4
[M-H]- 733.40832 272.2
[M+NH4]+ 752.44942 257.0
[M+K]+ 773.37876 255.9
[M+H-H2O]+ 717.41286 254.0
[M+HCOO]- 779.41380 275.7
[M+CH3COO]- 793.42945 293.9
[M+Na-2H]- 755.39027 260.5
[M]+ 734.41505 265.2
[M]- 734.41615 265.2
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.