Molecule

ID:132132

General Information
Structure
MolImage
Molecular Formula
C₄₆H₆₂N₈O₁₀
Molecular Mass
887.03208
Exact Mass
886.45889022
Charge
0
InChI
InChI=1S/C46H62N8O10/c1-8-25(5)39(44(61)52-37(46(63)64)20-29-23-48-33-17-13-11-15-31(29)33)54-45(62)40(26(6)9-2)53-43(60)36(21-38(56)57)51-41(58)34(18-24(3)4)50-42(59)35(49-27(7)55)19-28-22-47-32-16-12-10-14-30(28)32/h10-17,22-26,34-37,39-40,47-48H,8-9,18-21H2,1-7H3,(H,49,55)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t25-,26-,34-,35+,36-,37-,39-,40-/m0/s1
InChIKey
ZYNCQGUPXUKGPO-CCAWOAKWSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C)CC(C)C)CC(=O)O)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.783801
H Acceptors
10
H Donor
10
LogD (pH = 5.5)
0.5235444
LogD (pH = 7.4)
-2.839306
Log P
3.3441432
Molar Refractivity
234.7413
Polarizability
93.88579
Polar Surface Area
280.78
Rotatable Bonds
24
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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