CID 515732

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-4-[[(2s)-2-[[(6-tert-butyl-2-pyridyl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C42H54N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC(=CC=C4)C(C)(C)C
InChI
InChI=1S/C42H54N6O5/c1-29(2)38(47-40(51)48(6)27-33-20-13-21-37(44-33)42(3,4)5)39(50)45-34(23-30-15-9-7-10-16-30)25-36(49)35(24-31-17-11-8-12-18-31)46-41(52)53-28-32-19-14-22-43-26-32/h7-22,26,29,34-36,38,49H,23-25,27-28H2,1-6H3,(H,45,50)(H,46,52)(H,47,51)/t34-,35-,36-,38-/m0/s1
InChIKey
QMVZSSPKEYVRBW-KOILXBFDSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(6-tert-butylpyridin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.4156 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.42288 267.5
[M+Na]+ 745.40482 258.5
[M-H]- 721.40832 274.0
[M+NH4]+ 740.44942 258.5
[M+K]+ 761.37876 258.6
[M+H-H2O]+ 705.41286 253.5
[M+HCOO]- 767.41380 277.2
[M+CH3COO]- 781.42945 292.8
[M+Na-2H]- 743.39027 263.2
[M]+ 722.41505 267.7
[M]- 722.41615 267.7
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.