Molecule

ID:132452

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₄N₆O₆
Molecular Mass
490.55266
Exact Mass
490.25398284
Charge
0
InChI
InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18+/m1/s1
InChIKey
WWHUHFFMOPIVKB-OLMNPRSZSA-N
Canonic Smiles
ONC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(cc1)N)CC(C)C)C
Isomeric Smiles
C[C@H](C(=O)NO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
8.725173
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-1.1988887
LogD (pH = 7.4)
-1.2162862
Log P
-1.1962861
Molar Refractivity
127.6598
Polarizability
48.637962
Polar Surface Area
182.96
Rotatable Bonds
10
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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