CID 466196

N-[(1s,3s)-1-benzyl-2-hydroxy-3-[[3-methyl-2-[[methyl(2-pyridylmethyl)sulfamoyl]amino]butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-[[methyl(2-pyridylmethyl)sulfamoyl]amino]butanamide

Structural Information

Molecular Formula
C41H56N8O7S2
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)NS(=O)(=O)N(C)CC3=CC=CC=N3)O)NS(=O)(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C41H56N8O7S2/c1-29(2)37(46-57(53,54)48(5)27-33-21-13-15-23-42-33)40(51)44-35(25-31-17-9-7-10-18-31)39(50)36(26-32-19-11-8-12-20-32)45-41(52)38(30(3)4)47-58(55,56)49(6)28-34-22-14-16-24-43-34/h7-24,29-30,35-39,46-47,50H,25-28H2,1-6H3,(H,44,51)(H,45,52)/t35-,36-,37?,38?,39?/m0/s1
InChIKey
CRZJCRABSGTTKW-KRNRTSONSA-N
Compound name
N-[(2S,4S)-3-hydroxy-4-[[3-methyl-2-[[methyl(pyridin-2-ylmethyl)sulfamoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)sulfamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.37134 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.37862 272.4
[M+Na]+ 859.36056 280.7
[M-H]- 835.36406 277.6
[M+NH4]+ 854.40516 278.3
[M+K]+ 875.33450 266.5
[M+H-H2O]+ 819.36860 250.1
[M+HCOO]- 881.36954 278.8
[M+CH3COO]- 895.38519 310.7
[M+Na-2H]- 857.34601 302.8
[M]+ 836.37079 328.1
[M]- 836.37189 328.1
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.