Molecule

ID:103870

General Information
Structure
MolImage
Molecular Formula
C₅₂H₇₃N₁₅O₁₂S
Molecular Mass
1132.29432
Exact Mass
1131.52838385
Charge
0
InChI
InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)
InChIKey
YPFNACALNKVZNK-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)N)CC(C)C)C)Cc1ccccc1
Isomeric Smiles
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CN)C(C)O)C(=O)N
Calculated Properties
JChem
Acid pKa
11.379384
H Acceptors
14
H Donor
15
LogD (pH = 5.5)
-7.672699
LogD (pH = 7.4)
-5.51987
Log P
-4.884834
Molar Refractivity
291.4769
Polarizability
114.68879
Polar Surface Area
438.8
Rotatable Bonds
33
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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