Molecule

ID:3305

General Information
Structure
MolImage
Molecular Formula
C₃₈H₆₂N₈O₄
Molecular Mass
694.95008
Exact Mass
694.4894025
Charge
0
InChI
InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30+,33+,34-
InChIKey
YFMXWONORHSZEM-JDYLGNGMSA-N
Canonic Smiles
CCCC[C@H](C(=O)N[C@@H](C(=O)Nc1ccccc1)CCCCN)CNNC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)CCCC
Isomeric Smiles
CCCC[C@@H](CNNC[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.438097
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-2.3181908
LogD (pH = 7.4)
-1.0874683
Log P
4.1287026
Molar Refractivity
223.32
Polarizability
78.52458
Polar Surface Area
192.5
Rotatable Bonds
27
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.29
LOG S
-5.23
Solubility (Water)
4.14e-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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