Molecule

ID:3159

General Information
Structure
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Molecular Formula
C₃₂H₃₄F₄N₄O₁₂P₂
Molecular Mass
804.5730948
Exact Mass
804.15845869
Charge
0
InChI
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m1/s1
InChIKey
UJIWNECQGQOIKP-UBFVSLLYSA-N
Canonic Smiles
OP(=O)(C(c1ccc(cc1)C[C@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1ccccc1)CCC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O
Isomeric Smiles
NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
0.18999225
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-5.3727393
LogD (pH = 7.4)
-7.906496
Log P
0.8296612
Molar Refractivity
180.5008
Polarizability
68.437
Polar Surface Area
282.75
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.18
LOG S
-4.48
Solubility (Water)
2.67e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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