CID 3011095

(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]-3,3-dimethyl-butanamide

Structural Information

Molecular Formula
C38H50FN5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C38H50FN5O5S2/c1-25(2)22-44(51(48,49)29-16-17-30-33(20-29)50-24-40-30)23-32(45)31(18-26-12-9-8-10-13-26)42-36(47)35(37(3,4)5)43-34(46)21-41-38(6,7)27-14-11-15-28(39)19-27/h8-17,19-20,24-25,31-32,35,41,45H,18,21-23H2,1-7H3,(H,42,47)(H,43,46)/t31-,32+,35+/m0/s1
InChIKey
MLUJYNMGOPZSNY-GTXBZULCSA-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]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

739.3237 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.33098 264.3
[M+Na]+ 762.31292 259.0
[M-H]- 738.31642 268.4
[M+NH4]+ 757.35752 260.5
[M+K]+ 778.28686 257.2
[M+H-H2O]+ 722.32096 254.7
[M+HCOO]- 784.32190 265.3
[M+CH3COO]- 798.33755 289.7
[M+Na-2H]- 760.29837 266.6
[M]+ 739.32315 268.9
[M]- 739.32425 268.9
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