Molecule

ID:2356

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₈N₄O₃
Molecular Mass
442.59422
Exact Mass
442.2943911
Charge
0
InChI
InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
InChIKey
JUJIMRZGUBTJRV-NASSWSRMSA-N
Canonic Smiles
CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C
Isomeric Smiles
c12[C@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC)C)C(C)(C)C)CCC3)CCCc1cccc2
Calculated Properties
JChem
Acid pKa
12.537361
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.4172061
LogD (pH = 7.4)
1.2236776
Log P
2.4489923
Molar Refractivity
124.4628
Polarizability
48.933605
Polar Surface Area
90.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.09
Solubility (Water)
3.62e-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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