Molecule

ID:133001

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₂N₈O₈
Molecular Mass
594.66048
Exact Mass
594.31256034
Charge
0
InChI
InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)/t14-,17-,18-,19-,21-/m0/s1
InChIKey
MWOGMBZGFFZBMK-LJZWMIMPSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(cc1)O)N
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.3797379
H Acceptors
12
H Donor
11
LogD (pH = 5.5)
-6.386466
LogD (pH = 7.4)
-4.713095
Log P
-4.3523207
Molar Refractivity
160.359
Polarizability
58.465748
Polar Surface Area
282.08
Rotatable Bonds
18
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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