Molecule

ID:5224

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₈N₄O₄
Molecular Mass
446.58292
Exact Mass
446.28930572
Charge
0
InChI
InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
InChIKey
GCDRFILPPBOJLM-UFYCRDLUSA-N
Canonic Smiles
O=CC1(CCC1)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)NC1CCCC1)NC(=O)C1CC1
Isomeric Smiles
O=C(NC1CCCC1)N[C@@H](C(C)C)C(=O)N1[C@@H]([C@H](CC1)NC(=O)C1CC1)C1(C=O)CCC1
Calculated Properties
JChem
Acid pKa
14.664312
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.458722
LogD (pH = 7.4)
1.4587234
Log P
1.4587235
Molar Refractivity
119.3014
Polarizability
46.900494
Polar Surface Area
107.61
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-3.1
Solubility (Water)
3.52e-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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