Molecule

ID:133786

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₂N₆O₈S
Molecular Mass
646.75488
Exact Mass
646.27848333
Charge
0
InChI
InChI=1S/C28H38N6O6S.C2H4O2/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2;1-2(3)4/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40);1H3,(H,3,4)/t17-,21+,22+,23+;/m1./s1
InChIKey
CGDQCNFNHZVTLN-AUTZVVGKSA-N
Canonic Smiles
CC(=O)O.CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C
Isomeric Smiles
C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)O
Calculated Properties
JChem
Acid pKa
9.509327
H Acceptors
7
H Donor
7
LogD (pH = 5.5)
-2.61224
LogD (pH = 7.4)
-0.94143945
Log P
-0.5803278
Molar Refractivity
155.3228
Polarizability
60.678585
Polar Surface Area
205.74
Rotatable Bonds
16
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