Molecule

ID:1776

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₈N₄O₅
Molecular Mass
652.82222
Exact Mass
652.36247066
Charge
0
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30-,33-,34+,36+/m0/s1
InChIKey
AOMZDQMIOCTPQP-ADGPBILTSA-N
Canonic Smiles
O[C@@H](C[C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cccc2
Isomeric Smiles
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12)Cc1cc2c(o1)cccc2
Calculated Properties
JChem
Acid pKa
13.190971
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.7554417
LogD (pH = 7.4)
3.502039
Log P
4.1067276
Molar Refractivity
186.7696
Polarizability
74.13733
Polar Surface Area
118.28
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.3
LOG S
-4.32
Solubility (Water)
3.09e-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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