Molecule

ID:4276

General Information
Structure
Molecular Formula
C₃₃H₃₈N₄O₃
Molecular Mass
538.67982
Exact Mass
538.2943911
Charge
0
InChI
InChI=1S/C33H38N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
InChIKey
CMHVLIQQGTVPBK-KYJUHHDHSA-N
Canonic Smiles
CNC(=O)[C@@H](N1CCC(=O)N([C@H](C1=O)CC(C)C)CC1=CNc2c(C1)cccc2)Cc1ccc2c(c1)cccc2
Isomeric Smiles
CNC(=O)[C@H](Cc1cc2ccccc2cc1)N1CCC(=O)N(CC2=CNc3ccccc3C2)[C@@H](CC(C)C)C1=O
Calculated Properties
JChem
Acid pKa
15.718664
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.82958
LogD (pH = 7.4)
3.8295841
Log P
3.8295844
Molar Refractivity
158.6848
Polarizability
61.810596
Polar Surface Area
81.75
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.0
LOG S
-5.11
Solubility (Water)
4.22e-03 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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