Molecule

ID:126192

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₁N₅O₄
Molecular Mass
559.69904
Exact Mass
559.31585482
Charge
0
InChI
InChI=1S/C32H41N5O4/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39)/t27-,28+/m0/s1
InChIKey
GULVVTHHUIIMRL-WUFINQPMSA-N
Canonic Smiles
CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc1ccc(cc1)OC)NC(=O)[C@H](Cc1cncn1C)N)c1ccccc1
Isomeric Smiles
CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc1ccc(cc1)OC)NC(=O)[C@H](Cc1cncn1C)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.313256
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.18644603
LogD (pH = 7.4)
2.2100358
Log P
2.7143254
Molar Refractivity
158.7078
Polarizability
61.517475
Polar Surface Area
119.55
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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