Molecule

ID:106639

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₈N₈O₁₁
Molecular Mass
674.65902
Exact Mass
674.26600408
Charge
0
InChI
InChI=1S/C29H38N8O11/c1-15(2)10-21(32-16(3)38)28(45)34-20(8-9-24(39)40)26(43)35-22(11-18-13-30-14-31-18)29(46)36-23(12-25(41)42)27(44)33-17-4-6-19(7-5-17)37(47)48/h4-7,13-15,20-23H,8-12H2,1-3H3,(H,30,31)(H,32,38)(H,33,44)(H,34,45)(H,35,43)(H,36,46)(H,39,40)(H,41,42)/t20-,21-,22-,23-/m0/s1
InChIKey
SHOGFKLEAOHMOJ-MLCQCVOFSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(=O)O)Cc1nc[nH]c1)CCC(=O)O)NC(=O)C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3133461
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-4.0134764
LogD (pH = 7.4)
-6.5265307
Log P
-2.6751118
Molar Refractivity
164.9307
Polarizability
62.894276
Polar Surface Area
294.6
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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