Molecule

ID:106409

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₆N₆O₆
Molecular Mass
612.67554
Exact Mass
612.2696329
Charge
0
InChI
InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t26-,27-/m0/s1
InChIKey
ZZGDDBWFXDMARY-SVBPBHIXSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c2
Calculated Properties
JChem
Acid pKa
12.303196
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
0.92187184
LogD (pH = 7.4)
0.9260623
Log P
2.959241
Molar Refractivity
179.5694
Polarizability
64.31203
Polar Surface Area
184.73
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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