Molecule

ID:72867

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₁N₇O₅
Molecular Mass
627.73324
Exact Mass
627.31691745
Charge
0
InChI
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey
KSGXQBZTULBEEQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOC(=O)/N=C(\c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)/N
Isomeric Smiles
c1(ccc(cc1)NCc1n(c2c(n1)cc(cc2)C(=O)N(CCC(=O)OCC)c1ccccn1)C)/C(=N\C(=O)OCCCCCC)/N
Calculated Properties
JChem
LogD (pH = 7.4)
4.59
LogD (pH = 5.5)
4.55
Log P
4.59
Rotatable Bonds
17
H Donor
2
H Acceptors
8
Lipinski's Rule of Five
false
Acid pKa
4.50
Polar Surface Area
154.03
Polarizability
71.06
Molar Refractivity
176.43
LOG S
-6.51
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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