Molecule

ID:128443

General Information
Structure
MolImage
Molecular Formula
C₃₉H₆₇N₅O₇
Molecular Mass
717.97858
Exact Mass
717.50404951
Charge
0
InChI
InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
InChIKey
DASWEROEPLKSEI-UIJRFTGLSA-N
Canonic Smiles
CN[C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@@H]([C@H](c1ccccc1)O)C)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C
Isomeric Smiles
CO[C@H]([C@H](C(=O)N[C@@H]([C@H](c1ccccc1)O)C)C)[C@H]1N(C(=O)C[C@H]([C@H]([C@H](CC)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC)C(C)C)OC)CCC1
Calculated Properties
JChem
Acid pKa
12.648096
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.49926043
LogD (pH = 7.4)
2.0050778
Log P
3.5133712
Molar Refractivity
198.301
Polarizability
78.74938
Polar Surface Area
149.54
Rotatable Bonds
20
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation