CID 459985

Chembl279264

Structural Information

Molecular Formula
C38H53N5O7
SMILES
CC(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)OC)O)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)N)O)NCC3=CC=C(C=C3)OC
InChI
InChI=1S/C38H53N5O7/c1-23(2)31(35(46)41-22-26-15-18-28(50-7)20-30(26)44)43-36(47)32(40-21-25-13-16-27(49-6)17-14-25)33(45)29(19-24-11-9-8-10-12-24)42-37(48)34(39)38(3,4)5/h8-18,20,23,29,31-34,40,44-45H,19,21-22,39H2,1-7H3,(H,41,46)(H,42,48)(H,43,47)/t29-,31-,32+,33+,34+/m0/s1
InChIKey
SNMBGRGMHNXGBE-KCGNSSGESA-N
Compound name
(2S)-2-amino-N-[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.3945 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.40178 258.8
[M+Na]+ 714.38372 264.3
[M-H]- 690.38722 262.9
[M+NH4]+ 709.42832 263.4
[M+K]+ 730.35766 255.5
[M+H-H2O]+ 674.39176 253.5
[M+HCOO]- 736.39270 264.4
[M+CH3COO]- 750.40835 291.3
[M+Na-2H]- 712.36917 293.1
[M]+ 691.39395 300.0
[M]- 691.39505 300.0
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.