Molecule

ID:199

General Information
Structure
Loading...
Molecular Formula
C₅₀H₈₈N₂₈O₁₅
Molecular Mass
1321.41232
Exact Mass
1320.69839426
Charge
0
InChI
InChI=1S/C25H44N14O8.C25H44N14O7/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b15-9+;16-10+/t11-,12-,13+,14-,16-,18-;11-,12-,13-,14+,15-,18-/m00/s1
InChIKey
VCOPTHOUUNAYKQ-WBTCAYNUSA-N
Canonic Smiles
NCCC[C@@H](CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)/C(=C\NC(=O)N)/NC1=O)[C@H]1CCN=C(N1)N)N.NCCC[C@@H](CC(=O)NC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)/C(=C\NC(=O)N)/NC1=O)[C@H]1CCN=C(N1)N)N
Isomeric Smiles
O=C1NC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CNC(=O)C[C@@H](N)CCCN)C(=O)N/C(=C/NC(=O)N)/C(=O)N[C@H]1[C@@H]1NC(=NCC1)N)CO.O=C1NC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CNC(=O)C[C@@H](N)CCCN)C(=O)N/C(=C/NC(=O)N)/C(=O)N[C@H]1[C@@H]1NC(=NCC1)N)C
Calculated Properties
JChem
Acid pKa
10.622467
H Acceptors
14
H Donor
14
LogD (pH = 5.5)
-20.15656
LogD (pH = 7.4)
-17.134743
Log P
-11.191733
Molar Refractivity
162.2049
Polarizability
63.26125
Polar Surface Area
378.42
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...