Molecule

ID:134417

General Information
Structure
MolImage
Molecular Formula
C₈₂H₁₁₄N₂₀O₁₇S
Molecular Mass
1683.97136
Exact Mass
1682.83915329
Charge
0
InChI
InChI=1S/C82H114N20O17S/c1-45(2)34-61(98-76(112)63(38-49-41-89-56-17-9-7-15-53(49)56)99-77(113)64(39-50-42-87-44-91-50)96-71(107)54(84)37-48-40-88-55-16-8-6-14-52(48)55)74(110)93-57(25-27-68(85)104)72(108)97-62(35-46(3)4)75(111)95-59(18-10-11-30-83)80(116)101-31-12-19-66(101)78(114)90-43-70(106)92-60(26-28-69(86)105)81(117)102-32-13-20-67(102)79(115)94-58(29-33-120-5)73(109)100-65(82(118)119)36-47-21-23-51(103)24-22-47/h6-9,14-17,21-24,40-42,44-46,54,57-67,88-89,103H,10-13,18-20,25-39,43,83-84H2,1-5H3,(H2,85,104)(H2,86,105)(H,87,91)(H,90,114)(H,92,106)(H,93,110)(H,94,115)(H,95,111)(H,96,107)(H,97,108)(H,98,112)(H,99,113)(H,100,109)(H,118,119)
InChIKey
SBKVPJHMSUXZTA-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCSC)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)N)Cc1[nH]cnc1)CC(C)C)CCC(=O)N)CC(C)C
Isomeric Smiles
CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2c1cccc2)N
Calculated Properties
JChem
Acid pKa
3.2628043
H Acceptors
20
H Donor
19
LogD (pH = 5.5)
-7.137754
LogD (pH = 7.4)
-5.013163
Log P
-4.6617117
Molar Refractivity
441.4963
Polarizability
174.17435
Polar Surface Area
587.63
Rotatable Bonds
48
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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