Molecule

ID:4349

General Information
Structure
MolImage
Molecular Formula
C₄₃H₄₉N₇O₁₀
Molecular Mass
823.89006
Exact Mass
823.3540908
Charge
0
InChI
InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29+,30-,31+,32-,34+,35+/m1/s1
InChIKey
FEPMHVLSLDOMQC-CPKGNLGUSA-N
Canonic Smiles
CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](N(C(=O)[C@@H]3N(C1=O)CCC3)C)Cc1ccccc1)CCC(=O)C2)c1ccccc1
Isomeric Smiles
CC[C@@H]1NC(=O)[C@@H](NC(=O)c2c(O)cccn2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.529842
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
1.8491545
LogD (pH = 7.4)
1.6192802
Log P
1.8531505
Molar Refractivity
213.2372
Polarizability
82.944954
Polar Surface Area
224.72
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.25
LOG S
-3.77
Solubility (Water)
1.39e-01 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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