Molecule

ID:106521

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₁FN₆O₉S
Molecular Mass
750.8776432
Exact Mass
750.34222646
Charge
0
InChI
InChI=1S/C35H51FN6O9S/c1-21(2)30(42-35(49)51-19-22-11-5-4-6-12-22)33(47)38-23(32(46)39-24(26(43)18-36)17-29(45)50-3)13-9-10-16-37-28(44)15-8-7-14-27-31-25(20-52-27)40-34(48)41-31/h4-6,11-12,21,23-25,27,30-31H,7-10,13-20H2,1-3H3,(H,37,44)(H,38,47)(H,39,46)(H,42,49)(H2,40,41,48)/t23-,24-,25-,27-,30-,31-/m0/s1
InChIKey
LMOBAYUYTBCJGZ-MAOMSRCWSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)CF)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.646594
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
1.5356215
LogD (pH = 7.4)
1.5356016
Log P
1.5356234
Molar Refractivity
188.2966
Polarizability
73.96721
Polar Surface Area
210.13
Rotatable Bonds
24
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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