CID 467985

1-[4-(pyrazin-2-yl)-phenyl]-4(s)-hydroxy-5(s)-2,5-bis[n-(n-methoxycarbonyl-(l)-iso-leucyl)amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C37H51N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NC=CN=C3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C37H51N7O7/c1-7-24(3)32(41-36(48)50-5)34(46)40-29(20-26-12-10-9-11-13-26)31(45)23-44(43-35(47)33(25(4)8-2)42-37(49)51-6)22-27-14-16-28(17-15-27)30-21-38-18-19-39-30/h9-19,21,24-25,29,31-33,45H,7-8,20,22-23H2,1-6H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t24-,25-,29-,31-,32-,33-/m0/s1
InChIKey
GVNHCOHJVXYYLM-MYZPLSEQSA-N
Compound name
methyl N-[(2S,3S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]-2-[(4-pyrazin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

705.385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.39228 263.6
[M+Na]+ 728.37422 254.3
[M-H]- 704.37772 267.9
[M+NH4]+ 723.41882 255.5
[M+K]+ 744.34816 257.9
[M+H-H2O]+ 688.38226 250.5
[M+HCOO]- 750.38320 275.5
[M+CH3COO]- 764.39885 293.4
[M+Na-2H]- 726.35967 291.2
[M]+ 705.38445 265.8
[M]- 705.38555 265.8
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

patents stripe