CID 3011098

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

Structural Information

Molecular Formula
C38H51N5O5S2
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)O)S(=O)(=O)C3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C38H51N5O5S2/c1-26(2)23-43(50(47,48)29-18-19-30-33(21-29)49-25-39-30)24-32(44)31(20-27-14-10-8-11-15-27)41-36(46)35(37(3,4)5)42-34(45)22-40-38(6,7)28-16-12-9-13-17-28/h8-19,21,25-26,31-32,35,40,44H,20,22-24H2,1-7H3,(H,41,46)(H,42,45)/t31-,32+,35+/m0/s1
InChIKey
ZLLRUWXDYBFFDQ-GTXBZULCSA-N
Compound name
(2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

721.3332 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.34048 261.5
[M+Na]+ 744.32242 255.6
[M-H]- 720.32592 266.7
[M+NH4]+ 739.36702 258.3
[M+K]+ 760.29636 254.1
[M+H-H2O]+ 704.33046 252.7
[M+HCOO]- 766.33140 263.6
[M+CH3COO]- 780.34705 286.1
[M+Na-2H]- 742.30787 264.8
[M]+ 721.33265 266.6
[M]- 721.33375 266.6
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

patents stripe