Molecule

ID:106508

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₉FN₆O₈S
Molecular Mass
672.8088632
Exact Mass
672.33166178
Charge
0
InChI
InChI=1S/C30H49FN6O8S/c1-17(2)26(29(43)33-18(3)28(42)34-19(21(38)15-31)14-25(41)45-4)36-24(40)12-6-5-9-13-32-23(39)11-8-7-10-22-27-20(16-46-22)35-30(44)37-27/h17-20,22,26-27H,5-16H2,1-4H3,(H,32,39)(H,33,43)(H,34,42)(H,36,40)(H2,35,37,44)/t18-,19-,20-,22-,26-,27-/m0/s1
InChIKey
MOQLQMKJGYKHCT-VRKQFSAKSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)CF)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C(C)C)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.645396
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-0.18556158
LogD (pH = 7.4)
-0.1855806
Log P
-0.18555869
Molar Refractivity
166.7643
Polarizability
65.56319
Polar Surface Area
200.9
Rotatable Bonds
22
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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