Molecule

ID:4160

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₈N₆O₈
Molecular Mass
680.79102
Exact Mass
680.35336253
Charge
0
InChI
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
InChIKey
IDBWWEGDLCFCTD-VNEMRZQUSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1noc(C)c1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
11.710732
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
2.340267
LogD (pH = 7.4)
2.3402486
Log P
2.3402674
Molar Refractivity
181.4452
Polarizability
69.45108
Polar Surface Area
197.83
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.21
LOG S
-4.24
Solubility (Water)
3.93e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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