Molecule

ID:106563

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₀N₈O₁₀
Molecular Mass
742.8191
Exact Mass
742.36498984
Charge
0
InChI
InChI=1S/C35H50N8O10/c1-5-20(2)31(43-27(44)13-15-30(48)53-4)34(51)42-25(12-14-29(46)47)32(49)39-19-28(45)41-24(11-8-16-38-35(36)37)33(50)40-22-17-21-9-6-7-10-23(21)26(18-22)52-3/h6-7,9-10,17-18,20,24-25,31H,5,8,11-16,19H2,1-4H3,(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,43,44)(H,46,47)(H4,36,37,38)/t20-,24-,25-,31-/m0/s1
InChIKey
XRCMHPWGEOFSNO-CEUFNZOHSA-N
Canonic Smiles
COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N)CCC(=O)O)[C@H](CC)C
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)CCC(=O)OC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1cc(OC)c2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
3.7104247
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-2.2833748
LogD (pH = 7.4)
-2.277677
Log P
-2.2777069
Molar Refractivity
202.0053
Polarizability
75.00279
Polar Surface Area
280.23
Rotatable Bonds
23
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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