Molecule

ID:106460

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₁N₇O₉
Molecular Mass
703.74154
Exact Mass
703.29657593
Charge
0
InChI
InChI=1S/C35H41N7O9/c1-21-15-31(45)51-29-17-23(10-11-25(21)29)39-32(46)26(9-5-6-14-36)40-33(47)27(12-13-30(43)44)41-34(48)28(16-24-18-37-20-38-24)42-35(49)50-19-22-7-3-2-4-8-22/h2-4,7-8,10-11,15,17-18,20,26-28H,5-6,9,12-14,16,19,36H2,1H3,(H,37,38)(H,39,46)(H,40,47)(H,41,48)(H,42,49)(H,43,44)/t26-,27-,28-/m0/s1
InChIKey
DQCGTBDNZFCIMT-KCHLEUMXSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)CCC(=O)O
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c2
Calculated Properties
JChem
Acid pKa
3.5114868
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-1.910806
LogD (pH = 7.4)
-1.1753848
Log P
-1.1403551
Molar Refractivity
183.9206
Polarizability
70.68488
Polar Surface Area
243.93
Rotatable Bonds
19
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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