Molecule

ID:103305

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₅O₅
Molecular Mass
429.46958
Exact Mass
429.20121899
Charge
0
InChI
InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1
InChIKey
AAXWBCKQYLBQKY-IRXDYDNUSA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.774684
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.0299815
LogD (pH = 7.4)
-1.9010184
Log P
-0.9939752
Molar Refractivity
111.382095
Polarizability
42.853237
Polar Surface Area
153.28
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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