Molecule

ID:106509

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₅FN₄O₁₀
Molecular Mass
652.7082032
Exact Mass
652.31197188
Charge
0
InChI
InChI=1S/C31H45FN4O10/c1-7-19(4)27(30(42)34-22(23(37)16-32)15-25(39)45-6)35-28(40)21(13-14-24(38)44-5)33-29(41)26(18(2)3)36-31(43)46-17-20-11-9-8-10-12-20/h8-12,18-19,21-22,26-27H,7,13-17H2,1-6H3,(H,33,41)(H,34,42)(H,35,40)(H,36,43)/t19-,21-,22-,26-,27-/m0/s1
InChIKey
YPIHFMWAHMPACV-IREHUOSBSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.447891
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.8941959
LogD (pH = 7.4)
1.8941619
Log P
1.8941964
Molar Refractivity
160.5869
Polarizability
63.43836
Polar Surface Area
195.3
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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