Molecule

ID:73202

General Information
Structure
Molecular Formula
C₃₈H₅₂N₆O₇
Molecular Mass
704.85548
Exact Mass
704.38974803
Charge
0
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
InChIKey
AXRYRYVKAWYZBR-GASGPIRDSA-N
Canonic Smiles
COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
Isomeric Smiles
C(=O)(N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)O)Cc1ccc(cc1)c1ccccn1)C(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
11.919422
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
4.5060835
LogD (pH = 7.4)
4.5393934
Log P
4.5398483
Molar Refractivity
191.8025
Polarizability
76.91037
Polar Surface Area
171.22
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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