CID 515734

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

Structural Information

Molecular Formula
C38H45N5O6
SMILES
CC1=CC(=CN=C1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C38H45N5O6/c1-26(2)35(43-38(47)49-25-31-17-27(3)21-40-23-31)36(45)41-32(18-28-11-6-4-7-12-28)20-34(44)33(19-29-13-8-5-9-14-29)42-37(46)48-24-30-15-10-16-39-22-30/h4-17,21-23,26,32-35,44H,18-20,24-25H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)/t32-,33-,34-,35-/m0/s1
InChIKey
YAEDHIXXFSBZPK-BBACVFHCSA-N
Compound name
(5-methylpyridin-3-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.337 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34428 254.8
[M+Na]+ 690.32622 247.6
[M-H]- 666.32972 260.4
[M+NH4]+ 685.37082 247.4
[M+K]+ 706.30016 246.2
[M+H-H2O]+ 650.33426 240.5
[M+HCOO]- 712.33520 265.9
[M+CH3COO]- 726.35085 276.8
[M+Na-2H]- 688.31167 250.5
[M]+ 667.33645 254.9
[M]- 667.33755 254.9
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.