Molecule
ID:106653
General Information
Molecular Formula
C₃₁H₄₆N₈O₁₀
Molecular Mass
690.74454
Exact Mass
690.33368971
Charge
0
InChI
InChI=1S/C31H46N8O10/c1-4-22(36-28(44)19(3)34-27(43)18(2)33-25(40)14-15-26(41)42)31(47)38-17-7-9-24(38)30(46)37-23(8-5-6-16-32)29(45)35-20-10-12-21(13-11-20)39(48)49/h10-13,18-19,22-24H,4-9,14-17,32H2,1-3H3,(H,33,40)(H,34,43)(H,35,45)(H,36,44)(H,37,46)(H,41,42)/t18-,19-,22-,23-,24-/m0/s1
InChIKey
NHJDSGJQHAATPB-PPMIAYNCSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)C)C)CC
Isomeric Smiles
CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7904897
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-3.3130276
LogD (pH = 7.4)
-3.3068147
Log P
-3.306547
Molar Refractivity
175.1513
Polarizability
67.05557
Polar Surface Area
274.95
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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