CID 515745

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

Structural Information

Molecular Formula
C38H45N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=CN=C4)OC
InChI
InChI=1S/C38H45N5O7/c1-26(2)35(43-38(47)50-25-30-18-32(48-3)23-40-22-30)36(45)41-31(17-27-11-6-4-7-12-27)20-34(44)33(19-28-13-8-5-9-14-28)42-37(46)49-24-29-15-10-16-39-21-29/h4-16,18,21-23,26,31,33-35,44H,17,19-20,24-25H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)/t31-,33-,34-,35-/m0/s1
InChIKey
MXSCVBWOLYSQIF-OZFLXDGESA-N
Compound name
(5-methoxypyridin-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

683.3319 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.33918 256.0
[M+Na]+ 706.32112 248.4
[M-H]- 682.32462 261.5
[M+NH4]+ 701.36572 247.7
[M+K]+ 722.29506 248.1
[M+H-H2O]+ 666.32916 241.4
[M+HCOO]- 728.33010 267.2
[M+CH3COO]- 742.34575 278.8
[M+Na-2H]- 704.30657 252.0
[M]+ 683.33135 257.3
[M]- 683.33245 257.3
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.