CID 462225

(2r,3s,4s)-n-[4-[[n-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-2-(4-methoxybenzylamino)-5-phenylpentanoyl]valine 2-(4-hydroxy-6-methyl)pyrimidinamide

Structural Information

Molecular Formula
C42H53N7O8
SMILES
CC(C)[C@@H](C(=O)NCC1=NC=CC(=O)N1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C42H53N7O8/c1-26(2)35(39(52)45-24-33-43-21-20-34(50)47-33)48-41(54)37(44-23-29-16-18-31(56-5)19-17-29)38(51)32(22-28-12-8-6-9-13-28)46-40(53)36(27(3)4)49-42(55)57-25-30-14-10-7-11-15-30/h6-21,26-27,32,35-38,44,51H,22-25H2,1-5H3,(H,45,52)(H,46,53)(H,48,54)(H,49,55)(H,43,47,50)/t32-,35-,36-,37+,38+/m0/s1
InChIKey
CIMSNNWHWWXCSC-PAVKKKSZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-oxo-1-[(6-oxo-1H-pyrimidin-2-yl)methylamino]butan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.39557 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.40285 270.5
[M+Na]+ 806.38479 274.3
[M-H]- 782.38829 273.1
[M+NH4]+ 801.42939 274.0
[M+K]+ 822.35873 263.3
[M+H-H2O]+ 766.39283 246.1
[M+HCOO]- 828.39377 274.6
[M+CH3COO]- 842.40942 303.1
[M+Na-2H]- 804.37024 299.7
[M]+ 783.39502 314.6
[M]- 783.39612 314.6
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.