Molecule

ID:3076

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₆N₆O₆
Molecular Mass
656.85574
Exact Mass
656.42613354
Charge
0
InChI
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
InChIKey
KQXVERRYBYGQJZ-WRPDIKACSA-N
Canonic Smiles
COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1cnc[nH]1)NC(=O)CC(N)(C)C
Isomeric Smiles
COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.03207
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-1.773966
LogD (pH = 7.4)
-0.4403532
Log P
1.7491089
Molar Refractivity
180.1578
Polarizability
70.978836
Polar Surface Area
191.69
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.47
LOG S
-4.73
Solubility (Water)
1.22e-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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