Molecule

ID:133868

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₈N₄O₆
Molecular Mass
528.55582
Exact Mass
528.20088464
Charge
0
InChI
InChI=1S/C29H28N4O6/c1-29(2,3)38-17-25(27(35)39-33-26(34)22-14-8-9-15-24(22)31-32-33)30-28(36)37-16-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-15,23,25H,16-17H2,1-3H3,(H,30,36)/t25-/m0/s1
InChIKey
NCZXTUHFIKZNNH-VWLOTQADSA-N
Canonic Smiles
O=C(N[C@H](C(=O)On1nnc2c(c1=O)cccc2)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C)(C)OC[C@@H](C(=O)On1c(=O)c2ccccc2nn1)NC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.889089
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
5.8475347
LogD (pH = 7.4)
5.847533
Log P
5.8475347
Molar Refractivity
146.1311
Polarizability
55.68385
Polar Surface Area
118.89
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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