Molecule

ID:106507

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₉FN₄O₉
Molecular Mass
630.6611632
Exact Mass
630.27010707
Charge
0
InChI
InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)/t19-,23-,24-,27-/m0/s1
InChIKey
MVPQJUFFTWWKBT-LBDWYMBGSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)CF)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
Calculated Properties
JChem
Acid pKa
9.499466
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
2.122107
LogD (pH = 7.4)
2.1187336
Log P
2.1221502
Molar Refractivity
158.0307
Polarizability
61.757175
Polar Surface Area
189.23
Rotatable Bonds
18
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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