Molecule

ID:106576

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₃N₅O₈
Molecular Mass
625.71252
Exact Mass
625.31116336
Charge
0
InChI
InChI=1S/C32H43N5O8/c1-18(2)28(31(42)35-22-16-21-10-7-8-11-23(21)25(17-22)44-5)36-30(41)24-12-9-15-37(24)32(43)20(4)34-29(40)19(3)33-26(38)13-14-27(39)45-6/h7-8,10-11,16-20,24,28H,9,12-15H2,1-6H3,(H,33,38)(H,34,40)(H,35,42)(H,36,41)/t19-,20-,24-,28-/m0/s1
InChIKey
SQHNENFAYWRAIM-BRWWKBNHSA-N
Canonic Smiles
COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)C(C)C)C)C
Isomeric Smiles
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)Nc1cc(OC)c2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
11.919032
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.0276031
LogD (pH = 7.4)
1.0275916
Log P
1.0276033
Molar Refractivity
165.3711
Polarizability
65.145615
Polar Surface Area
172.24
Rotatable Bonds
14
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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