Molecule

ID:106583

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₅N₃O₇
Molecular Mass
549.6148
Exact Mass
549.24750048
Charge
0
InChI
InChI=1S/C30H35N3O7/c1-18(2)14-24(32-27(35)12-13-28(36)37)30(39)33-25(15-19-8-10-22(34)11-9-19)29(38)31-21-16-20-6-4-5-7-23(20)26(17-21)40-3/h4-11,16-18,24-25,34H,12-15H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t24-,25-/m0/s1
InChIKey
PSHRSBSDLHFUHM-DQEYMECFSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)CC(C)C)Cc2ccc(cc2)O)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
4.3265214
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
2.201655
LogD (pH = 7.4)
0.45453852
Log P
3.4014575
Molar Refractivity
149.596
Polarizability
58.622562
Polar Surface Area
154.06
Rotatable Bonds
13
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