Molecule

ID:3965

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₁N₃O₄
Molecular Mass
531.68564
Exact Mass
531.30970681
Charge
0
InChI
InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1
InChIKey
WQUBEIMCFHCJCO-AWCRTANDSA-N
Canonic Smiles
CC(C[C@H](NC(=O)c1cccc(c1)N)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)C
Isomeric Smiles
CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)NC(=O)c1cccc(N)c1
Calculated Properties
JChem
Acid pKa
13.501493
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
4.95495
LogD (pH = 7.4)
4.9574246
Log P
4.9574566
Molar Refractivity
156.1297
Polarizability
59.78372
Polar Surface Area
113.68
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.14
LOG S
-6.15
Solubility (Water)
3.77e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation