Molecule

ID:106420

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₁N₇O₅
Molecular Mass
543.65834
Exact Mass
543.31691745
Charge
0
InChI
InChI=1S/C27H41N7O5/c1-14(2)11-20(34-26(38)23(28)15(3)4)25(37)33-19(7-6-10-31-27(29)30)24(36)32-17-8-9-18-16(5)12-22(35)39-21(18)13-17/h8-9,12-15,19-20,23H,6-7,10-11,28H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)(H4,29,30,31)/t19-,20-,23+/m0/s1
InChIKey
XGIJXFDFJRZNBB-SXWKCWPCSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)[C@@H](C(C)C)N)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
12.185391
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-3.8363886
LogD (pH = 7.4)
-2.1604948
Log P
0.6970636
Molar Refractivity
159.237
Polarizability
57.031635
Polar Surface Area
201.52
Rotatable Bonds
13
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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