Molecule

ID:2282

General Information
Structure
MolImage
Molecular Formula
C₃₄H₆₆N₁₂O₁₀S₂
Molecular Mass
867.09224
Exact Mass
866.44662837
Charge
0
InChI
InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24+,25-,26-/m1/s1
InChIKey
HCMZDPYSWPSKSP-XDZVQPMWSA-N
Canonic Smiles
NCCCCNCCCNC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)CSSC[C@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4448569
H Acceptors
16
H Donor
14
LogD (pH = 5.5)
-24.484562
LogD (pH = 7.4)
-20.96379
Log P
-12.969709
Molar Refractivity
220.1914
Polarizability
87.17895
Polar Surface Area
377.34
Rotatable Bonds
37
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-3.66
LOG S
-4.06
Solubility (Water)
7.47e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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