Molecule

ID:2963

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₃N₃O₆
Molecular Mass
555.62092
Exact Mass
555.23693579
Charge
0
InChI
InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29+/m1/s1
InChIKey
WKTQBTSOHBKBRW-WDYNHAJCSA-N
Canonic Smiles
O=Cc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
Calculated Properties
JChem
Acid pKa
4.1526923
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.8721371
LogD (pH = 7.4)
0.1706046
Log P
3.2356942
Molar Refractivity
154.4555
Polarizability
60.0746
Polar Surface Area
132.88
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.8
LOG S
-5.58
Solubility (Water)
1.45e-03 g/l
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