Molecule

ID:4185

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₉N₃O₇
Molecular Mass
625.71076
Exact Mass
625.2788006
Charge
0
InChI
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1
InChIKey
CGBRFCVAMLJVEA-ZGURCIGKSA-N
Canonic Smiles
CCOCCOC(=O)N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@H]1c2ccccc2[C@@H]2[C@H]1OC(=O)N2)Cc1ccccc1)O)Cc1ccccc1
Isomeric Smiles
CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3c3ccccc23)C1=O
Calculated Properties
JChem
Acid pKa
12.2334585
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.4561024
LogD (pH = 7.4)
4.4561534
Log P
4.4561596
Molar Refractivity
170.5501
Polarizability
66.56763
Polar Surface Area
135.22
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.09
LOG S
-5.41
Solubility (Water)
2.45e-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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