CID 467988

1-[4-(pyridin-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
C38H52N6O7
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=CC=CC=N3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O7/c1-7-25(3)33(41-37(48)50-5)35(46)40-31(22-27-14-10-9-11-15-27)32(45)24-44(43-36(47)34(26(4)8-2)42-38(49)51-6)23-28-17-19-29(20-18-28)30-16-12-13-21-39-30/h9-21,25-26,31-34,45H,7-8,22-24H2,1-6H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t25-,26-,31-,32-,33-,34-/m0/s1
InChIKey
ARJZALGJDIRRKW-VQSJMGHESA-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-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

704.3898 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.39708 267.5
[M+Na]+ 727.37902 257.8
[M-H]- 703.38252 272.3
[M+NH4]+ 722.42362 260.6
[M+K]+ 743.35296 261.4
[M+H-H2O]+ 687.38706 254.6
[M+HCOO]- 749.38800 280.0
[M+CH3COO]- 763.40365 293.7
[M+Na-2H]- 725.36447 259.0
[M]+ 704.38925 269.4
[M]- 704.39035 269.4
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