Molecule

ID:106661

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₅N₅O₄S
Molecular Mass
561.695
Exact Mass
561.24097563
Charge
0
InChI
InChI=1S/C30H35N5O4S/c31-29(32)33-18-10-17-25(28(37)40-21-24-15-8-3-9-16-24)34-27(36)26(19-22-11-4-1-5-12-22)35-30(38)39-20-23-13-6-2-7-14-23/h1-9,11-16,25-26H,10,17-21H2,(H,34,36)(H,35,38)(H4,31,32,33)/t25-,26-/m0/s1
InChIKey
OQHJASKXSKVOQO-UIOOFZCWSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Isomeric Smiles
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.573143
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
1.8992747
LogD (pH = 7.4)
1.9030446
Log P
4.00089
Molar Refractivity
167.2461
Polarizability
60.89853
Polar Surface Area
146.4
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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