Molecule

ID:4870

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₅N₃O₆
Molecular Mass
473.5619
Exact Mass
473.25258586
Charge
0
InChI
InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
InChIKey
OMQNYWZURFTFHE-MQBSTWLZSA-N
Canonic Smiles
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](CC)C
Isomeric Smiles
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)OCc2ccccc2)CCC1)[C@H](CC)C
Calculated Properties
JChem
Acid pKa
12.147247
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0310261
LogD (pH = 7.4)
2.0310192
Log P
2.0310261
Molar Refractivity
123.957
Polarizability
48.999027
Polar Surface Area
117.34
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-3.68
Solubility (Water)
1.00e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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