CID 3011048

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

Structural Information

Molecular Formula
C43H66N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)CCC3CCCCN3)O)NC(=O)CCC4CCCCN4
InChI
InChI=1S/C43H66N6O5/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/h5-10,15-18,29-30,33-36,39-41,44-45,52H,11-14,19-28H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34?,35-,36-,39-,40-,41?/m0/s1
InChIKey
UVFWELBYYAVGEO-JLIHWFHJSA-N
Compound name
(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-piperidin-2-ylpropanoylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-(3-piperidin-2-ylpropanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.50946 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.51674 263.2
[M+Na]+ 769.49868 246.2
[M-H]- 745.50218 262.5
[M+NH4]+ 764.54328 250.6
[M+K]+ 785.47262 245.9
[M+H-H2O]+ 729.50672 251.5
[M+HCOO]- 791.50766 260.7
[M+CH3COO]- 805.52331 293.8
[M+Na-2H]- 767.48413 294.6
[M]+ 746.50891 250.0
[M]- 746.51001 250.0
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.