Molecule

ID:103822

General Information
Structure
MolImage
Molecular Formula
C₄₉H₇₀N₁₄O₁₂S₂
Molecular Mass
1111.2967
Exact Mass
1110.47390575
Charge
0
InChI
InChI=1S/C49H70N14O12S2/c1-49(2)24-40(67)57-32(22-28-13-15-29(75-3)16-14-28)43(70)60-33(21-27-9-5-4-6-10-27)44(71)58-31(17-18-37(50)64)42(69)61-34(23-38(51)65)45(72)62-35(26-76-77-49)47(74)63-20-8-12-36(63)46(73)59-30(11-7-19-55-48(53)54)41(68)56-25-39(52)66/h4-6,9-10,13-16,30-36H,7-8,11-12,17-26H2,1-3H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,68)(H,57,67)(H,58,71)(H,59,73)(H,60,70)(H,61,69)(H,62,72)(H4,53,54,55)
InChIKey
HNOGCDKPALYUIG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC1NC(=O)CC(C)(C)SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)Cc1ccccc1)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCNC(=N)N
Isomeric Smiles
COc1ccc(CC2NC(=O)CC(C)(C)SSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc3ccccc3)NC2=O)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N)cc1
Calculated Properties
JChem
Acid pKa
11.267652
H Acceptors
15
H Donor
13
LogD (pH = 5.5)
-7.2725616
LogD (pH = 7.4)
-7.262874
Log P
-5.5173593
Molar Refractivity
293.2636
Polarizability
110.05094
Polar Surface Area
424.41
Rotatable Bonds
20
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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