CID 515764

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-4-[[(2s)-2-[[(5,6-dimethylpyrazin-2-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-3-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@H](C[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)44-34(20-30-15-10-7-11-16-30)35(47)21-32(19-29-13-8-6-9-14-29)43-39(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,43,50)(H,44,48)(H,45,49)/t32-,34-,35-,36-/m0/s1
InChIKey
FJFXTHFCGKUXMS-ZYXDSXQBSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[(5,6-dimethylpyrazin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-4-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]+ 696.386776 260.7
[M+Na]+ 718.368718 253.6
[M-H]- 694.372224 266.9
[M+NH4]+ 713.413323 251.7
[M+K]+ 734.342658 252.7
[M+H-H2O]+ 678.376760 246.1
[M+HCOO]- 740.377701 271.7
[M+CH3COO]- 754.393351 288.8
[M+Na-2H]- 716.354166 256.3
[M]+ 695.37895142 261.5
[M]- 695.38004858 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

literature stripe

Patent stripe

No patent data available for this compound.