CID 509629

4-amino-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]-2-methyl-benzamide

Structural Information

Molecular Formula
C35H44N6O5S2
SMILES
CC1=C(C=CC(=C1)N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN5CCCC5)O
InChI
InChI=1S/C35H44N6O5S2/c1-23(2)20-41(21-31(42)30(18-25-9-5-4-6-10-25)37-34(44)28-13-11-26(36)17-24(28)3)48(45,46)27-12-14-29-32(19-27)47-35(38-29)39-33(43)22-40-15-7-8-16-40/h4-6,9-14,17,19,23,30-31,42H,7-8,15-16,18,20-22,36H2,1-3H3,(H,37,44)(H,38,39,43)/t30-,31+/m0/s1
InChIKey
HXAXFKLXEQRYIN-IOWSJCHKSA-N
Compound name
4-amino-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.28143 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.28871 251.9
[M+Na]+ 715.27065 249.2
[M-H]- 691.27415 260.6
[M+NH4]+ 710.31525 250.8
[M+K]+ 731.24459 246.4
[M+H-H2O]+ 675.27869 244.2
[M+HCOO]- 737.27963 256.9
[M+CH3COO]- 751.29528 280.5
[M+Na-2H]- 713.25610 250.0
[M]+ 692.28088 255.3
[M]- 692.28198 255.3
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.