CID 3011106

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

Structural Information

Molecular Formula
C39H54N6O5S2
SMILES
C[C@H](C(=O)N[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=C(S3)N)O)C(C)(C)C)NC(C)(C)C4=CC=CC=C4
InChI
InChI=1S/C39H54N6O5S2/c1-25(2)23-45(52(49,50)29-19-20-30-33(22-29)51-37(40)42-30)24-32(46)31(21-27-15-11-9-12-16-27)41-36(48)34(38(4,5)6)43-35(47)26(3)44-39(7,8)28-17-13-10-14-18-28/h9-20,22,25-26,31-32,34,44,46H,21,23-24H2,1-8H3,(H2,40,42)(H,41,48)(H,43,47)/t26-,31+,32-,34-/m1/s1
InChIKey
TXGATNUTHZYDQG-JYESANFWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[(2R)-2-(2-phenylpropan-2-ylamino)propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

750.35974 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.36702 264.1
[M+Na]+ 773.34896 256.9
[M-H]- 749.35246 268.6
[M+NH4]+ 768.39356 259.3
[M+K]+ 789.32290 256.7
[M+H-H2O]+ 733.35700 255.6
[M+HCOO]- 795.35794 265.2
[M+CH3COO]- 809.37359 295.4
[M+Na-2H]- 771.33441 286.3
[M]+ 750.35919 267.8
[M]- 750.36029 267.8
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