Molecule

ID:106451

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₅N₅O₉
Molecular Mass
703.7813
Exact Mass
703.32172805
Charge
0
InChI
InChI=1S/C37H45N5O9/c1-21(2)17-28(41-34(47)23(4)38-31(43)14-15-32(44)45)37(50)42-16-8-11-29(42)36(49)40-27(19-24-9-6-5-7-10-24)35(48)39-25-12-13-26-22(3)18-33(46)51-30(26)20-25/h5-7,9-10,12-13,18,20-21,23,27-29H,8,11,14-17,19H2,1-4H3,(H,38,43)(H,39,48)(H,40,49)(H,41,47)(H,44,45)/t23-,27-,28-,29-/m0/s1
InChIKey
SNPHBYYALNEWEY-HPEBZSCQSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCC(=O)O)C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
4.0904903
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.75953156
LogD (pH = 7.4)
-0.9225523
Log P
2.1823535
Molar Refractivity
186.7582
Polarizability
71.72345
Polar Surface Area
200.31
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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