CID 509750

(2s)-n-[(1s,2r)-1-benzyl-3-[[2-[3-(dimethylamino)propylamino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethyl-butanamide

Structural Information

Molecular Formula
C41H58FN7O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNCC2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCCN(C)C
InChI
InChI=1S/C41H58FN7O5S2/c1-28(2)26-49(56(53,54)32-17-18-33-36(23-32)55-40(46-33)44-19-12-20-48(6)7)27-35(50)34(22-29-13-9-8-10-14-29)45-39(52)38(41(3,4)5)47-37(51)25-43-24-30-15-11-16-31(42)21-30/h8-11,13-18,21,23,28,34-35,38,43,50H,12,19-20,22,24-27H2,1-7H3,(H,44,46)(H,45,52)(H,47,51)/t34-,35+,38+/m0/s1
InChIKey
JHPUBVLUGDFGOR-FACBKIGESA-N
Compound name
(2S)-N-[(2S,3R)-4-[[2-[3-(dimethylamino)propylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.3925 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.39978 279.0
[M+Na]+ 834.38172 271.0
[M-H]- 810.38522 283.4
[M+NH4]+ 829.42632 272.4
[M+K]+ 850.35566 270.3
[M+H-H2O]+ 794.38976 268.0
[M+HCOO]- 856.39070 282.5
[M+CH3COO]- 870.40635 310.6
[M+Na-2H]- 832.36717 307.6
[M]+ 811.39195 332.6
[M]- 811.39305 332.6
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.