Molecule

ID:3948

General Information
Structure
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Molecular Formula
C₂₉H₄₂N₁₀O₉
Molecular Mass
674.70538
Exact Mass
674.31362297
Charge
0
InChI
InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKey
FOZYKTUSOWWQGR-KNPYFFGGSA-N
Canonic Smiles
OC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2cnc[nH]2)N2[C@H](O)C[C@@H](C2=O)NC(=O)[C@@H]2N(C(=O)[C@H](NC1=O)CCC/N=C(/NC(=O)C)\N)CCC2
Isomeric Smiles
CC(=O)N/C(=N/CCC[C@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O)/N
Calculated Properties
JChem
Acid pKa
3.7009792
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-6.0533304
LogD (pH = 7.4)
-6.0855846
Log P
-5.783659
Molar Refractivity
163.3668
Polarizability
63.484833
Polar Surface Area
281.61
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.79
LOG S
-2.77
Solubility (Water)
1.14e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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