Molecule

ID:106588

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₇N₇O₁₁
Molecular Mass
801.84148
Exact Mass
801.33335536
Charge
0
InChI
InChI=1S/C40H47N7O11/c1-23(2)15-30(47-40(56)58-21-24-9-5-4-6-10-24)38(54)44-29(13-14-34(48)49)36(52)45-31(17-27-20-41-22-42-27)39(55)46-32(19-35(50)51)37(53)43-26-16-25-11-7-8-12-28(25)33(18-26)57-3/h4-12,16,18,20,22-23,29-32H,13-15,17,19,21H2,1-3H3,(H,41,42)(H,43,53)(H,44,54)(H,45,52)(H,46,55)(H,47,56)(H,48,49)(H,50,51)/t29-,30-,31-,32-/m0/s1
InChIKey
RXPVKIPFXYESBV-YDPTYEFTSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)CC(C)C)CCC(=O)O)Cc2nc[nH]c2)CC(=O)O)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
3.4577308
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-0.69460696
LogD (pH = 7.4)
-3.241067
Log P
0.6237096
Molar Refractivity
206.7556
Polarizability
81.05243
Polar Surface Area
267.24
Rotatable Bonds
22
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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