CID 481972

[1r*,2s*(2s*,3r*)]]-n-[3-[[1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)-propyl]-n,n-[(2-quinolinylmethoxy)carbonyl]-l-valinamide

Structural Information

Molecular Formula
C41H53N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C41H53N5O7/c1-27(2)37(46-39(50)52-26-31-21-20-30-18-12-13-19-32(30)43-31)38(49)44-33(22-28-14-8-6-9-15-28)35(47)24-42-25-36(48)34(23-29-16-10-7-11-17-29)45-40(51)53-41(3,4)5/h6-21,27,33-37,42,47-48H,22-26H2,1-5H3,(H,44,49)(H,45,51)(H,46,50)/t33-,34-,35+,36+,37-/m0/s1
InChIKey
BAFFHOFMTJCXGK-NSDPJUTJSA-N
Compound name
quinolin-2-ylmethyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.3945 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.40178 264.9
[M+Na]+ 750.38372 254.9
[M-H]- 726.38722 267.5
[M+NH4]+ 745.42832 256.8
[M+K]+ 766.35766 256.7
[M+H-H2O]+ 710.39176 253.0
[M+HCOO]- 772.39270 272.1
[M+CH3COO]- 786.40835 290.4
[M+Na-2H]- 748.36917 286.3
[M]+ 727.39395 264.9
[M]- 727.39505 264.9
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.