Molecule

ID:106422

General Information
Structure
MolImage
Molecular Formula
C₃₃H₅₄N₁₀O₆
Molecular Mass
686.84526
Exact Mass
686.4227795
Charge
0
InChI
InChI=1S/C33H54N10O6/c1-19(2)28(36)32(48)43-24(10-5-7-15-35)31(47)41-23(9-4-6-14-34)30(46)42-25(11-8-16-39-33(37)38)29(45)40-21-12-13-22-20(3)17-27(44)49-26(22)18-21/h12-13,17-19,23-25,28H,4-11,14-16,34-36H2,1-3H3,(H,40,45)(H,41,47)(H,42,46)(H,43,48)(H4,37,38,39)/t23-,24-,25-,28+/m0/s1
InChIKey
HWJOASRZQZGPNA-HQQJGFCBSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)N)CCCCN
Isomeric Smiles
CC(C)[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
12.182958
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-11.938771
LogD (pH = 7.4)
-9.422538
Log P
-1.3599547
Molar Refractivity
197.4852
Polarizability
72.354904
Polar Surface Area
282.66
Rotatable Bonds
21
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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