Molecule

ID:103781

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₀N₁₀O₁₁S
Molecular Mass
937.0726
Exact Mass
936.41637379
Charge
0
InChI
InChI=1S/C42H56N10O9S.C2H4O2/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28;1-2(3)4/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46);1H3,(H,3,4)
InChIKey
FSLUAQZSQYNWLW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.CSCCC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)O.CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5040922
H Acceptors
13
H Donor
12
LogD (pH = 5.5)
-4.3504725
LogD (pH = 7.4)
-2.676154
Log P
-2.3151624
Molar Refractivity
241.6463
Polarizability
89.78273
Polar Surface Area
320.05
Rotatable Bonds
26
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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