Molecule

ID:134159

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₅O₆
Molecular Mass
447.48486
Exact Mass
447.21178367
Charge
0
InChI
InChI=1S/C21H27N5O5.H2O/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);1H2/t16-,17-;/m0./s1
InChIKey
NWOJMNXIJBZMPK-QJHJCNPRSA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C.O
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1.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
111.3821
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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