Molecule

ID:106489

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₄N₅O₇PS
Molecular Mass
721.802621
Exact Mass
721.2699064
Charge
0
InChI
InChI=1S/C36H44N5O7PS/c1-24(37-31(42)21-13-12-20-30-33-29(23-50-30)39-36(45)41-33)34(43)38-25(2)35(44)40-32(22-26-14-6-3-7-15-26)49(46,47-27-16-8-4-9-17-27)48-28-18-10-5-11-19-28/h3-11,14-19,24-25,29-30,32-33H,12-13,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,40,44)(H2,39,41,45)/t24-,25-,29-,30-,32+,33-/m0/s1
InChIKey
LJEXZMKHWCOTHT-YZVIDYMHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](P(=O)(Oc1ccccc1)Oc1ccccc1)Cc1ccccc1)C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
C[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
11.672635
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
3.921332
LogD (pH = 7.4)
3.9213114
Log P
3.9213324
Molar Refractivity
189.7738
Polarizability
74.91209
Polar Surface Area
163.96
Rotatable Bonds
17
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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