CID 5481272

Chembl569672

Structural Information

Molecular Formula
C66H78N8O10S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H]([C@@H]([C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CC7=CC=CC8=CC=CC=C87)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C66H78N8O10S2/c1-65(2,3)85(81,82)39-49(33-47-27-17-25-45-23-13-15-29-53(45)47)61(77)73-57(35-51-37-67-41-69-51)63(79)71-55(31-43-19-9-7-10-20-43)59(75)60(76)56(32-44-21-11-8-12-22-44)72-64(80)58(36-52-38-68-42-70-52)74-62(78)50(40-86(83,84)66(4,5)6)34-48-28-18-26-46-24-14-16-30-54(46)48/h7-30,37-38,41-42,49-50,55-60,75-76H,31-36,39-40H2,1-6H3,(H,67,69)(H,68,70)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t49-,50-,55+,56+,57+,58+,59-,60-/m1/s1
InChIKey
FFCBZHKIFVPVTH-FSUSXXKCSA-N
Compound name
(2S)-2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1206.5282 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.5355 291.5
[M+Na]+ 1229.5174 304.4
[M-H]- 1205.5209 299.9
[M+NH4]+ 1224.5620 299.3
[M+K]+ 1245.4914 290.7
[M+H-H2O]+ 1189.5255 266.9
[M+HCOO]- 1251.5264 299.1
[M+CH3COO]- 1265.5421 300.9
[M+Na-2H]- 1227.5029 311.9
[M]+ 1206.5277 350.8
[M]- 1206.5287 350.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.