Molecule

ID:1659

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₃N₃O₅
Molecular Mass
455.54662
Exact Mass
455.24202117
Charge
0
InChI
InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
InChIKey
QLOIOASGERKBSU-NYVOZVTQSA-N
Canonic Smiles
OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
Isomeric Smiles
[C@@H](CO)(Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.459724
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.7344086
LogD (pH = 7.4)
2.7344053
Log P
2.7344086
Molar Refractivity
124.5193
Polarizability
48.808167
Polar Surface Area
116.76
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.87
LOG S
-4.69
Solubility (Water)
9.41e-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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