CID 3011097

(2s)-n-[(1s,2r)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-[[2-[[1-(3-fluorophenyl)-1-methyl-ethyl]amino]acetyl]amino]-3-methyl-pentanamide

Structural Information

Molecular Formula
C38H50FN5O5S2
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC3=C(C=C2)N=CS3)O)NC(=O)CNC(C)(C)C4=CC(=CC=C4)F
InChI
InChI=1S/C38H50FN5O5S2/c1-7-26(4)36(43-35(46)21-41-38(5,6)28-14-11-15-29(39)19-28)37(47)42-32(18-27-12-9-8-10-13-27)33(45)23-44(22-25(2)3)51(48,49)30-16-17-31-34(20-30)50-24-40-31/h8-17,19-20,24-26,32-33,36,41,45H,7,18,21-23H2,1-6H3,(H,42,47)(H,43,46)/t26?,32-,33+,36-/m0/s1
InChIKey
GJJHHNXVGIFHDM-XTXYZMHJSA-N
Compound name
(2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

739.3237 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.33098 265.1
[M+Na]+ 762.31292 259.2
[M-H]- 738.31642 269.0
[M+NH4]+ 757.35752 261.1
[M+K]+ 778.28686 257.2
[M+H-H2O]+ 722.32096 255.2
[M+HCOO]- 784.32190 266.5
[M+CH3COO]- 798.33755 290.8
[M+Na-2H]- 760.29837 264.8
[M]+ 739.32315 269.8
[M]- 739.32425 269.8
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

patents stripe