Molecule

ID:106669

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₁N₅O₆S
Molecular Mass
623.76284
Exact Mass
623.27775506
Charge
0
InChI
InChI=1S/C32H41N5O6S/c1-22(34-32(42)36-16-18-43-19-17-36)28(38)33-23(2)30(40)37-15-9-14-27(37)29(39)35-26(20-24-10-5-3-6-11-24)31(41)44-21-25-12-7-4-8-13-25/h3-8,10-13,22-23,26-27H,9,14-21H2,1-2H3,(H,33,38)(H,34,42)(H,35,39)/t22-,23-,26-,27-/m0/s1
InChIKey
WOJCMNYRQQHRDP-ZCUSHOGSSA-N
Canonic Smiles
O=C([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C)C)SCc1ccccc1
Isomeric Smiles
C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.032275
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.976095
LogD (pH = 7.4)
1.9760861
Log P
1.9760951
Molar Refractivity
167.4126
Polarizability
65.18049
Polar Surface Area
137.15
Rotatable Bonds
12
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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