Molecule

ID:127480

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄FN₅O₅
Molecular Mass
563.6198632
Exact Mass
563.25439743
Charge
0
InChI
InChI=1S/C30H34FN5O5/c1-18(34-28(39)24(32)16-21-9-13-23(37)14-10-21)27(38)36-30(41)26(17-19-5-3-2-4-6-19)35-29(40)25(33)15-20-7-11-22(31)12-8-20/h2-14,18,24-26,37H,15-17,32-33H2,1H3,(H,34,39)(H,35,40)(H,36,38,41)/t18-,24+,25+,26+/m1/s1
InChIKey
HESSKXOHGGYIFY-JTQLPTLWSA-N
Canonic Smiles
Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1ccccc1)C)N
Isomeric Smiles
Fc1ccc(cc1)C[C@H](N)C(=O)N[C@H](C(=O)NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.510761
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.3443441
LogD (pH = 7.4)
0.996909
Log P
1.8194216
Molar Refractivity
150.3881
Polarizability
58.654716
Polar Surface Area
176.64
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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