Molecule

ID:3000

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₂N₆O₁₂S₂
Molecular Mass
612.63108
Exact Mass
612.15196249
Charge
0
InChI
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m1/s1
InChIKey
YPZRWBKMTBYPTK-DDHJBXDOSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CSSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)CC[C@H](C(=O)O)N
Isomeric Smiles
N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.438368
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-13.715199
LogD (pH = 7.4)
-16.599508
Log P
-10.109055
Molar Refractivity
136.6544
Polarizability
54.28691
Polar Surface Area
317.64
Rotatable Bonds
21
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-3.6
LOG S
-3.18
Solubility (Water)
4.06e-01 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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