CID 515765

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

Structural Information

Molecular Formula
C39H49N7O5
SMILES
CC1=NC=C(N=C1C)CN(C)C(=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/C39H49N7O5/c1-26(2)36(45-38(49)46(5)24-33-23-41-27(3)28(4)42-33)37(48)43-32(19-29-13-8-6-9-14-29)21-35(47)34(20-30-15-10-7-11-16-30)44-39(50)51-25-31-17-12-18-40-22-31/h6-18,22-23,26,32,34-36,47H,19-21,24-25H2,1-5H3,(H,43,48)(H,44,50)(H,45,49)/t32-,34-,35-,36-/m0/s1
InChIKey
ZTORBWPXVJSUDV-ZYXDSXQBSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(5,6-dimethylpyrazin-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

695.3795 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.38678 260.7
[M+Na]+ 718.36872 253.6
[M-H]- 694.37222 266.9
[M+NH4]+ 713.41332 251.7
[M+K]+ 734.34266 252.7
[M+H-H2O]+ 678.37676 246.1
[M+HCOO]- 740.37770 271.7
[M+CH3COO]- 754.39335 288.8
[M+Na-2H]- 716.35417 256.3
[M]+ 695.37895 261.5
[M]- 695.38005 261.5
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.