Molecule

ID:105477

General Information
Structure
MolImage
Molecular Formula
C₄₉H₆₂N₁₀O₁₃S₂
Molecular Mass
1063.20578
Exact Mass
1062.39392409
Charge
0
InChI
InChI=1S/C49H62N10O13S2/c1-73-18-16-34(46(69)56-36(20-28-12-14-30(60)15-13-28)44(67)43(66)32(50)23-41(62)63)54-40(61)26-53-45(68)37(22-29-25-52-33-11-7-6-10-31(29)33)57-47(70)35(17-19-74-2)55-48(71)38(24-42(64)65)58-49(72)39(59-51)21-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,59-60H,16-24,26,50-51H2,1-2H3,(H,53,68)(H,54,61)(H,55,71)(H,56,69)(H,57,70)(H,58,72)(H,62,63)(H,64,65)
InChIKey
ZBTPHEHKAHBSMT-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)C(=O)C(CC(=O)O)N)Cc1ccc(cc1)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1ccccc1)NN)CC(=O)O
Isomeric Smiles
CSCCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NN)C(=O)NC(Cc1ccc(O)cc1)C(=O)C(=O)C(N)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.0527894
H Acceptors
16
H Donor
13
LogD (pH = 5.5)
-3.4759333
LogD (pH = 7.4)
-5.3169775
Log P
-2.8059947
Molar Refractivity
284.688
Polarizability
107.80315
Polar Surface Area
383.43
Rotatable Bonds
32
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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