Molecule

ID:1756

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₁N₆O₉P
Molecular Mass
742.798701
Exact Mass
742.34551387
Charge
0
InChI
InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/t25-,28+,29-,30-,31-/m0/s1
InChIKey
JVJRALIDWYDPLY-RJHOZCNWSA-N
Canonic Smiles
NCCCC[C@H](C(=O)N[C@@H]([P@@](=O)(N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Isomeric Smiles
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.0172012
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.09340654
LogD (pH = 7.4)
0.0941699
Log P
0.094529144
Molar Refractivity
191.8505
Polarizability
75.45875
Polar Surface Area
209.7
Rotatable Bonds
19
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.07
LOG S
-5.45
Solubility (Water)
2.78e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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