Molecule

ID:70511

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₉N₅O₈S
Molecular Mass
711.86796
Exact Mass
711.33018455
Charge
0
InChI
InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
InChIKey
NUBQKPWHXMGDLP-BDEHJDMKSA-N
Canonic Smiles
OS(=O)(=O)O.O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
Isomeric Smiles
N1([C@@H](CN(CC1)Cc1cnccc1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@@H]1[C@@H](Cc2ccccc12)O)Cc1ccccc1)O.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
13.191399
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.94213057
LogD (pH = 7.4)
2.5233755
Log P
2.8099308
Molar Refractivity
175.8941
Polarizability
68.852844
Polar Surface Area
118.03
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
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Molecule Details
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References
Bioactivity
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