Molecule

ID:3528

General Information
Structure
Molecular Formula
C₂₉H₄₀N₆O₇
Molecular Mass
584.6639
Exact Mass
584.29584765
Charge
0
InChI
InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m1/s1
InChIKey
HGDUWJVGIGLVOH-DNQXCXABSA-N
Canonic Smiles
CC(C[C@H](C(=O)NNC(=O)NNC(=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)NNC(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.26431
H Acceptors
5
H Donor
6
LogD (pH = 5.5)
3.579912
LogD (pH = 7.4)
3.5747514
Log P
3.5799782
Molar Refractivity
153.2888
Polarizability
59.870266
Polar Surface Area
175.99
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.07
LOG S
-5.16
Solubility (Water)
4.06e-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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