Molecule

ID:106337

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₉F₃N₁₀O₇
Molecular Mass
754.8001696
Exact Mass
754.37377862
Charge
0
InChI
InChI=1S/C33H49F3N10O7/c1-17(2)14-23(46-31(51)53-32(3,4)5)28(50)45-22(9-7-13-42-30(39)40)27(49)44-21(8-6-12-41-29(37)38)26(48)43-18-10-11-19-20(33(34,35)36)16-25(47)52-24(19)15-18/h10-11,15-17,21-23H,6-9,12-14H2,1-5H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-/m0/s1
InChIKey
CUNYWAFDJKXXEP-VABKMULXSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCCNC(=N)N)CCCNC(=N)N)NC(=O)OC(C)(C)C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.202899
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-3.6485767
LogD (pH = 7.4)
-3.6387448
Log P
0.6052639
Molar Refractivity
209.4727
Polarizability
70.91234
Polar Surface Area
275.73
Rotatable Bonds
20
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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