Molecule

ID:134219

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₉N₇O₆S
Molecular Mass
766.00476
Exact Mass
765.42475364
Charge
0
InChI
InChI=1S/C40H59N7O6S/c1-27(2)24-34(38(51)44-30(36(42)49)20-23-54-4)46(3)40(53)33-18-13-22-47(33)39(52)32(26-29-16-9-6-10-17-29)45-37(50)31(25-28-14-7-5-8-15-28)43-35(48)19-11-12-21-41/h5-10,14-17,27,30-34H,11-13,18-26,41H2,1-4H3,(H2,42,49)(H,43,48)(H,44,51)(H,45,50)/t30-,31-,32-,33-,34-/m0/s1
InChIKey
HQKPTSSZOJLFBZ-LJADHVKFSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](N(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C)CC(C)C
Isomeric Smiles
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN
Calculated Properties
JChem
Acid pKa
12.073357
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-0.96729064
LogD (pH = 7.4)
-0.34554744
Log P
2.0477624
Molar Refractivity
210.9541
Polarizability
82.61691
Polar Surface Area
197.03
Rotatable Bonds
22
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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