Molecule

ID:3366

General Information
Structure
Loading...
Molecular Formula
C₃₃H₃₅N₃O₇
Molecular Mass
585.6469
Exact Mass
585.24750048
Charge
0
InChI
InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1
InChIKey
CEKLBQMULVLLTD-WDYNHAJCSA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)C(=O)O)CC(=O)O
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(c1)C(=O)O)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
Calculated Properties
JChem
Acid pKa
3.4134922
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.31605503
LogD (pH = 7.4)
-3.3731728
Log P
3.16094
Molar Refractivity
159.1791
Polarizability
62.378082
Polar Surface Area
153.11
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.57
LOG S
-5.54
Solubility (Water)
1.69e-03 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
References
Loading...
Bioactivity
Loading...