CID 472429

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C37H40N6O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=C(S4)C5=CC=CC=N5
InChI
InChI=1S/C37H40N6O6S2/c1-24(2)22-43(51(48,49)35-18-17-33(50-35)28-14-8-9-19-39-28)23-32(44)30(20-25-10-4-3-5-11-25)41-37(47)31(21-34(38)45)42-36(46)29-16-15-26-12-6-7-13-27(26)40-29/h3-19,24,30-32,44H,20-23H2,1-2H3,(H2,38,45)(H,41,47)(H,42,46)/t30-,31-,32+/m0/s1
InChIKey
IYQIVGLJZGRJDP-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.24506 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.25234 254.1
[M+Na]+ 751.23428 249.5
[M-H]- 727.23778 261.5
[M+NH4]+ 746.27888 248.4
[M+K]+ 767.20822 247.4
[M+H-H2O]+ 711.24232 244.6
[M+HCOO]- 773.24326 258.4
[M+CH3COO]- 787.25891 285.5
[M+Na-2H]- 749.21973 256.3
[M]+ 728.24451 257.7
[M]- 728.24561 257.7
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.