Molecule

ID:106263

General Information
Structure
MolImage
Molecular Formula
C₃₉H₅₂N₁₄O₁₁
Molecular Mass
892.91738
Exact Mass
892.39399855
Charge
0
InChI
InChI=1S/C39H52N14O11/c40-26-5-2-1-4-25(26)34(56)48-20-23-9-7-22(8-10-23)18-27(41)35(57)51-31(21-54)38(60)49-29(6-3-15-47-39(43)44)37(59)50-30(13-14-33(42)55)36(58)46-17-16-45-28-12-11-24(52(61)62)19-32(28)53(63)64/h1-2,4-5,7-12,19,27,29-31,45,54H,3,6,13-18,20-21,40-41H2,(H2,42,55)(H,46,58)(H,48,56)(H,49,60)(H,50,59)(H,51,57)(H4,43,44,47)/t27-,29-,30-,31-/m0/s1
InChIKey
BQBQCBBXUJIFOP-QBCKSJLUSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCC(=O)N)CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(cc1)CNC(=O)c1ccccc1N)N
Isomeric Smiles
N[C@@H](Cc1ccc(cc1)CNC(=O)c1ccccc1N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.409727
H Acceptors
17
H Donor
13
LogD (pH = 5.5)
-6.373482
LogD (pH = 7.4)
-4.6962886
Log P
-2.526747
Molar Refractivity
243.5298
Polarizability
86.68266
Polar Surface Area
426.43
Rotatable Bonds
26
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...