Molecule

ID:105788

General Information
Structure
MolImage
Molecular Formula
C₄₁H₆₂N₁₂O₁₁
Molecular Mass
899.00478
Exact Mass
898.46610086
Charge
0
InChI
InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)
InChIKey
PVHLMTREZMEJCG-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)O)Cc1nc[nH]c1)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C
Isomeric Smiles
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
2.9623451
H Acceptors
16
H Donor
13
LogD (pH = 5.5)
-6.7124515
LogD (pH = 7.4)
-6.3060055
Log P
-6.339878
Molar Refractivity
238.1858
Polarizability
88.63984
Polar Surface Area
377.24
Rotatable Bonds
25
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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