Molecule

ID:103819

General Information
Structure
MolImage
Molecular Formula
C₄₆H₆₅N₁₅O₁₂S₂
Molecular Mass
1084.2316
Exact Mass
1083.4378546
Charge
0
InChI
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)
InChIKey
KBZOIRJILGZLEJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CC1NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CSSCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCNC(=N)N)N
Isomeric Smiles
NC1CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N
Calculated Properties
JChem
Acid pKa
9.503666
H Acceptors
16
H Donor
15
LogD (pH = 5.5)
-11.218191
LogD (pH = 7.4)
-9.281981
Log P
-7.180408
Molar Refractivity
282.886
Polarizability
106.02851
Polar Surface Area
461.43
Rotatable Bonds
19
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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