Molecule

ID:132319

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₀N₆O₈S
Molecular Mass
632.7283
Exact Mass
632.26283327
Charge
0
InChI
InChI=1S/C27H36N6O6S.C2H4O2/c1-40-12-11-21(25(29)37)33-27(39)22(14-17-5-3-2-4-6-17)32-24(36)16-30-23(35)15-31-26(38)20(28)13-18-7-9-19(34)10-8-18;1-2(3)4/h2-10,20-22,34H,11-16,28H2,1H3,(H2,29,37)(H,30,35)(H,31,38)(H,32,36)(H,33,39);1H3,(H,3,4)/t20-,21-,22-;/m0./s1
InChIKey
SWOHIWKHLZWLEW-SGIIKHNDSA-N
Canonic Smiles
CC(=O)O.CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Isomeric Smiles
CC(=O)O.CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
9.509493
H Acceptors
7
H Donor
7
LogD (pH = 5.5)
-3.1812336
LogD (pH = 7.4)
-1.5103842
Log P
-1.1490647
Molar Refractivity
150.8289
Polarizability
58.844353
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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