Molecule

ID:132509

General Information
Structure
MolImage
Molecular Formula
C₅₇H₆₄N₁₂O₉S
Molecular Mass
1093.25806
Exact Mass
1092.46399269
Charge
0
InChI
InChI=1S/C57H64N12O9S/c1-79-24-23-42(51(59)72)64-55(76)46(26-33-29-60-39-16-8-5-13-36(33)39)69-57(78)48(28-35-31-62-41-18-10-7-15-38(35)41)68-54(75)45(25-32-11-3-2-4-12-32)66-56(77)47(27-34-30-61-40-17-9-6-14-37(34)40)67-53(74)44(19-21-49(58)70)65-52(73)43-20-22-50(71)63-43/h2-18,29-31,42-48,60-62H,19-28H2,1H3,(H2,58,70)(H2,59,72)(H,63,71)(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)(H,69,78)/t42-,43-,44-,45-,46+,47+,48+/m0/s1
InChIKey
WSYRBHQWMXTCHQ-SFIKJRKMSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)Cc1ccccc1
Isomeric Smiles
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
11.100054
H Acceptors
9
H Donor
12
LogD (pH = 5.5)
1.497199
LogD (pH = 7.4)
1.4971235
Log P
1.4972003
Molar Refractivity
295.1312
Polarizability
117.65029
Polar Surface Area
337.25
Rotatable Bonds
27
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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