Molecule

ID:128243

General Information
Structure
MolImage
Molecular Formula
C₅₀H₆₉N₁₅O₉
Molecular Mass
1024.17796
Exact Mass
1023.54026886
Charge
0
InChI
InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
InChIKey
JDKLPDJLXHXHNV-MFVUMRCOSA-N
Canonic Smiles
CCCC[C@@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)Cc1nc[nH]c1)Cc1ccccc1)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C
Isomeric Smiles
O=C(N[C@H](C(=O)N[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCNC(=O)C1)Cc1c2ccccc2[nH]c1)CCCN=C(N)N)Cc1ccccc1)Cc1c[nH]cn1)CCCC)C
Calculated Properties
JChem
Acid pKa
10.755109
H Acceptors
13
H Donor
13
LogD (pH = 5.5)
-5.288037
LogD (pH = 7.4)
-4.51287
Log P
-2.3828707
Molar Refractivity
269.8749
Polarizability
105.57424
Polar Surface Area
384.76
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...