Molecule

ID:3970

General Information
Structure
Molecular Formula
C₃₂H₄₁N₃O₄
Molecular Mass
531.68564
Exact Mass
531.30970681
Charge
0
InChI
InChI=1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1
InChIKey
APJAEXGNDLFGPD-AWCRTANDSA-N
Canonic Smiles
CC(C[C@H](NC(=O)c1ccc(cc1)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)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
13.55613
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
4.9547668
LogD (pH = 7.4)
4.9574227
Log P
4.9574566
Molar Refractivity
156.1297
Polarizability
59.782867
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
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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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