Molecule

ID:133802

General Information
Structure
MolImage
Molecular Formula
C₅₂H₆₉N₁₃O₁₁
Molecular Mass
1052.18476
Exact Mass
1051.52395009
Charge
0
InChI
InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
UXGNARZDONUMMK-LRMQDCNJSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccnc1)Cc1ccc(cc1)O)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(=N)N)Cc1nc[nH]c1)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)c1cccnc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.21
LogD (pH = 5.5)
-1.68
Log P
-1.17
Rotatable Bonds
30
H Donor
12
H Acceptors
15
Lipinski's Rule of Five
false
Acid pKa
11.74
Polar Surface Area
365.14
Polarizability
109.68
Molar Refractivity
286.81
LOG S
-5.24
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation