CID 466172

(1-{(1s,3s)-1-benzyl-2-hydroxy-3-[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)-butanoylamino]-4-phenyl-butylcarbamoyl}-2-methyl-propyl)-carbamic acid pyridin-4-ylmethyl ester

Structural Information

Molecular Formula
C41H50N6O7
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=NC=C3)O)NC(=O)OCC4=CC=NC=C4
InChI
InChI=1S/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-15-19-42-20-16-31)38(49)44-33(23-29-11-7-5-8-12-29)37(48)34(24-30-13-9-6-10-14-30)45-39(50)36(28(3)4)47-41(52)54-26-32-17-21-43-22-18-32/h5-22,27-28,33-37,48H,23-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35?,36?,37?/m0/s1
InChIKey
FIRQPKJXMJYHJZ-OBRPCXJVSA-N
Compound name
pyridin-4-ylmethyl N-[1-[[(2S,4S)-3-hydroxy-4-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.3741 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.38138 263.6
[M+Na]+ 761.36332 252.6
[M-H]- 737.36682 268.6
[M+NH4]+ 756.40792 252.6
[M+K]+ 777.33726 254.5
[M+H-H2O]+ 721.37136 249.8
[M+HCOO]- 783.37230 272.6
[M+CH3COO]- 797.38795 291.7
[M+Na-2H]- 759.34877 257.9
[M]+ 738.37355 262.8
[M]- 738.37465 262.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.