Molecule
ID:133051
General Information
Molecular Formula
C₃₆H₅₈N₁₀O₈
Molecular Mass
758.90792
Exact Mass
758.44390887
Charge
0
InChI
InChI=1S/C36H58N10O8/c1-21(2)30(35(54)43-24(31(38)50)15-16-28(37)48)46-34(53)27(20-47)45-32(51)25(14-9-17-41-36(39)40)44-33(52)26(18-22-10-5-3-6-11-22)42-29(49)19-23-12-7-4-8-13-23/h3,5-6,10-11,21,23-27,30,47H,4,7-9,12-20H2,1-2H3,(H2,37,48)(H2,38,50)(H,42,49)(H,43,54)(H,44,52)(H,45,51)(H,46,53)(H4,39,40,41)
InChIKey
CQRVUZFZOUAQCT-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CC1CCCCC1)CCCNC(=N)N
Isomeric Smiles
CC(C)C(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CC1CCCCC1
Calculated Properties
JChem
Acid pKa
11.452506
H Acceptors
11
H Donor
11
LogD (pH = 5.5)
-4.3995705
LogD (pH = 7.4)
-4.3925853
Log P
-2.7146993
Molar Refractivity
207.9269
Polarizability
77.08958
Polar Surface Area
313.81
Rotatable Bonds
23
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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