Molecule

ID:106629

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₆N₆O₁₀
Molecular Mass
628.63034
Exact Mass
628.24929138
Charge
0
InChI
InChI=1S/C29H36N6O10/c1-15(2)25(34-28(42)22(31-17(4)36)13-18-5-11-21(37)12-6-18)29(43)30-16(3)26(40)33-23(14-24(38)39)27(41)32-19-7-9-20(10-8-19)35(44)45/h5-12,15-16,22-23,25,37H,13-14H2,1-4H3,(H,30,43)(H,31,36)(H,32,41)(H,33,40)(H,34,42)(H,38,39)/t16-,22-,23-,25-/m0/s1
InChIKey
YDPNOCSPPGFBPX-XNHCRPTKSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)C
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5678482
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-1.3230934
LogD (pH = 7.4)
-2.754098
Log P
0.60330874
Molar Refractivity
159.0662
Polarizability
60.48565
Polar Surface Area
248.85
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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