Molecule

ID:4175

General Information
Structure
Molecular Formula
C₃₁H₄₂N₄O₄
Molecular Mass
534.68958
Exact Mass
534.32060584
Charge
0
InChI
InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChIKey
QKPXPZYQPBWDHS-MCJAPYMPSA-N
Canonic Smiles
CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C
Isomeric Smiles
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccccc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.392099
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.76925033
LogD (pH = 7.4)
2.410133
Log P
3.6354463
Molar Refractivity
150.0406
Polarizability
59.20429
Polar Surface Area
99.77
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.22
LOG S
-4.86
Solubility (Water)
7.41e-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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