Molecule

ID:106594

General Information
Structure
MolImage
Molecular Formula
C₃₈H₄₃F₂N₅O₁₂
Molecular Mass
799.7711264
Exact Mass
799.28762828
Charge
0
InChI
InChI=1S/C38H43F2N5O12/c1-20(2)33(38(53)43-27(17-31(48)55-4)29(46)19-57-34-22(39)10-8-11-23(34)40)45-36(51)26(15-16-30(47)54-3)42-37(52)28(18-32(49)56-5)44-35(50)25-14-13-21-9-6-7-12-24(21)41-25/h6-14,20,26-28,33H,15-19H2,1-5H3,(H,42,52)(H,43,53)(H,44,50)(H,45,51)/t26-,27-,28-,33-/m0/s1
InChIKey
BGPCNOMCMSKHOV-JIOPRJIZSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)COc1c(F)cccc1F)CC(=O)OC)C(C)C)NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)OC
Isomeric Smiles
COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)COc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
10.993516
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
1.8485879
LogD (pH = 7.4)
1.8484954
Log P
1.8485936
Molar Refractivity
192.1632
Polarizability
76.20591
Polar Surface Area
234.49
Rotatable Bonds
23
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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