CID 509667

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

Structural Information

Molecular Formula
C42H58FN7O5S2
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)NCCN5CCCC5
InChI
InChI=1S/C42H58FN7O5S2/c1-29(2)27-50(57(54,55)33-16-17-34-37(24-33)56-41(47-34)45-18-21-49-19-9-10-20-49)28-36(51)35(23-30-12-7-6-8-13-30)46-40(53)39(42(3,4)5)48-38(52)26-44-25-31-14-11-15-32(43)22-31/h6-8,11-17,22,24,29,35-36,39,44,51H,9-10,18-21,23,25-28H2,1-5H3,(H,45,47)(H,46,53)(H,48,52)/t35-,36+,39+/m0/s1
InChIKey
ANILTVOYGYDEJP-RETAKORUSA-N
Compound name
(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.3925 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.39978 272.7
[M+Na]+ 846.38172 264.7
[M-H]- 822.38522 278.7
[M+NH4]+ 841.42632 266.0
[M+K]+ 862.35566 263.5
[M+H-H2O]+ 806.38976 264.0
[M+HCOO]- 868.39070 273.8
[M+CH3COO]- 882.40635 304.7
[M+Na-2H]- 844.36717 296.6
[M]+ 823.39195 324.3
[M]- 823.39305 324.3
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.