Molecule

ID:131336

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₀N₈O₈
Molecular Mass
710.8203
Exact Mass
710.3751606
Charge
0
InChI
InChI=1S/C35H50N8O8/c1-3-20(2)29(36)32(48)41-26(18-21-8-12-23(44)13-9-21)33(49)43-17-5-7-28(43)31(47)40-25(6-4-16-39-35(37)38)30(46)42-27(34(50)51)19-22-10-14-24(45)15-11-22/h8-15,20,25-29,44-45H,3-7,16-19,36H2,1-2H3,(H,40,47)(H,41,48)(H,42,46)(H,50,51)(H4,37,38,39)/t20-,25-,26-,27-,28-,29-/m0/s1
InChIKey
MHTGCGBUKAKZJN-KOQQHMENSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccc(cc1)O)N)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.2507882
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-3.5109065
LogD (pH = 7.4)
-1.842793
Log P
-1.2704902
Molar Refractivity
197.5982
Polarizability
72.7394
Polar Surface Area
273.29
Rotatable Bonds
18
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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