Molecule

ID:3084

General Information
Structure
Molecular Formula
C₃₂H₄₂N₄O₇
Molecular Mass
594.69848
Exact Mass
594.3053497
Charge
0
InChI
InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27-/m1/s1
InChIKey
GXENQLUSOCKXDN-ZONZVBGPSA-N
Canonic Smiles
CC(C[C@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
Isomeric Smiles
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.304538
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.2825317
LogD (pH = 7.4)
4.282527
Log P
4.2825317
Molar Refractivity
158.8892
Polarizability
62.35319
Polar Surface Area
143.14
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.89
LOG S
-5.12
Solubility (Water)
4.50e-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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