Molecule

ID:106580

General Information
Structure
MolImage
Molecular Formula
C₅₀H₅₇N₉O₈
Molecular Mass
912.04308
Exact Mass
911.43300983
Charge
0
InChI
InChI=1S/C50H57N9O8/c1-66-43-30-37(29-36-21-11-12-22-38(36)43)55-47(63)42-24-14-26-59(42)48(64)41(28-34-17-7-3-8-18-34)57-46(62)40(27-33-15-5-2-6-16-33)56-44(60)31-54-45(61)39(23-13-25-53-49(51)52)58-50(65)67-32-35-19-9-4-10-20-35/h2-12,15-22,29-30,39-42H,13-14,23-28,31-32H2,1H3,(H,54,61)(H,55,63)(H,56,60)(H,57,62)(H,58,65)(H4,51,52,53)/t39-,40-,41-,42-/m0/s1
InChIKey
SKJNXCDWXUDXGG-IWWWZYECSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCNC(=N)N)Cc2ccccc2)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
11.598618
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
1.3948506
LogD (pH = 7.4)
1.3998919
Log P
3.3155606
Molar Refractivity
262.4166
Polarizability
98.015335
Polar Surface Area
246.17
Rotatable Bonds
22
Lipinski's Rule of Five
false
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