Molecule

ID:106269

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₁N₁₁O₈
Molecular Mass
719.74754
Exact Mass
719.31395733
Charge
0
InChI
InChI=1S/C33H41N11O8/c1-20(29(45)38-17-16-37-25-14-13-22(43(49)50)19-28(25)44(51)52)40-31(47)26(12-7-15-39-33(35)36)41-32(48)27(18-21-8-3-2-4-9-21)42-30(46)23-10-5-6-11-24(23)34/h2-6,8-11,13-14,19-20,26-27,37H,7,12,15-18,34H2,1H3,(H,38,45)(H,40,47)(H,41,48)(H,42,46)(H4,35,36,39)/t20-,26-,27-/m0/s1
InChIKey
STTNLUDVKJWKGN-RZDWPUGNSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)NCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C)NC(=O)[C@@H](NC(=O)c1ccccc1N)Cc1ccccc1
Isomeric Smiles
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.06793
H Acceptors
13
H Donor
9
LogD (pH = 5.5)
-0.60649556
LogD (pH = 7.4)
-0.6002517
Log P
1.3417056
Molar Refractivity
203.6027
Polarizability
70.944786
Polar Surface Area
307.99
Rotatable Bonds
19
Lipinski's Rule of Five
false
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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