Molecule

ID:72764

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₇N₇O₉S
Molecular Mass
705.82208
Exact Mass
705.31559712
Charge
0
InChI
InChI=1S/C32H47N7O9S/c1-6-20(27(33)43)37-30(46)24(16-26(41)42)39-28(44)22(12-14-49-5)38-29(45)23(15-18-17-35-21-10-8-7-9-19(18)21)36-25(40)11-13-34-31(47)48-32(2,3)4/h7-10,17,20,22-24,35H,6,11-16H2,1-5H3,(H2,33,43)(H,34,47)(H,36,40)(H,37,46)(H,38,45)(H,39,44)(H,41,42)/t20-,22-,23-,24-/m0/s1
InChIKey
WNCIKJQZZFAOGE-BIHRQFPBSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OC(C)(C)C
Isomeric Smiles
c1c2c(ccc1)[nH]cc2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC)C(=O)N)NC(=O)CCNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0305977
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-1.5642855
LogD (pH = 7.4)
-3.2254295
Log P
-0.08415681
Molar Refractivity
179.9412
Polarizability
71.375305
Polar Surface Area
250.91
Rotatable Bonds
21
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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