Molecule

ID:38721

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄N₂O₆
Molecular Mass
518.60076
Exact Mass
518.24168682
Charge
0
InChI
InChI=1S/C30H34N2O6/c1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-24,31H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/t24-/m1/s1
InChIKey
RSDSRRQRYNCVMT-XMMPIXPASA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CCCNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1C(CC(=O)C(=C(NCCC[C@H](C(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)C)C1=O)(C)C
Calculated Properties
JChem
Acid pKa
3.641267
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.3724914
LogD (pH = 7.4)
0.9016338
Log P
4.230918
Molar Refractivity
143.9406
Polarizability
56.4074
Polar Surface Area
121.8
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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