Molecule

ID:1600

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₁N₃O₁₀P₂
Molecular Mass
665.608162
Exact Mass
665.22671779
Charge
0
InChI
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1
InChIKey
SPSGYTWOIGAABK-RPBOFIJWSA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)N[C@@H]1CCCCc2c1cc(C(=O)N)c(c2)OCC1CCCCC1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(cc12)C(=O)N
Calculated Properties
JChem
Acid pKa
1.2694588
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-4.002589
LogD (pH = 7.4)
-5.2388496
Log P
0.5392
Molar Refractivity
166.3378
Polarizability
64.125626
Polar Surface Area
225.58
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.25
LOG S
-4.82
Solubility (Water)
1.01e-02 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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