CID 515725

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-2-[(6-isopropyl-2-pyridyl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C40H49N5O6
SMILES
CC(C)C1=CC=CC(=N1)COC(=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/C40H49N5O6/c1-27(2)34-19-11-18-32(42-34)26-51-40(49)45-37(28(3)4)38(47)44-35(22-30-15-9-6-10-16-30)36(46)23-33(21-29-13-7-5-8-14-29)43-39(48)50-25-31-17-12-20-41-24-31/h5-20,24,27-28,33,35-37,46H,21-23,25-26H2,1-4H3,(H,43,48)(H,44,47)(H,45,49)/t33-,35-,36-,37-/m0/s1
InChIKey
BQJOCTUJBNKUHA-ZWYULGIKSA-N
Compound name
(6-propan-2-ylpyridin-2-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-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

695.3683 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.37558 261.7
[M+Na]+ 718.35752 253.3
[M-H]- 694.36102 266.9
[M+NH4]+ 713.40212 253.0
[M+K]+ 734.33146 252.5
[M+H-H2O]+ 678.36556 247.4
[M+HCOO]- 740.36650 271.2
[M+CH3COO]- 754.38215 282.8
[M+Na-2H]- 716.34297 255.6
[M]+ 695.36775 261.9
[M]- 695.36885 261.9
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.