Molecule

ID:131477

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₃N₁₃O₁₀
Molecular Mass
934.05212
Exact Mass
933.48208528
Charge
0
InChI
InChI=1S/C44H63N13O10/c1-24(2)17-32(40(64)54-31(9-5-15-49-44(47)48)43(67)57-16-6-10-35(57)42(66)51-21-36(46)60)53-37(61)22-52-39(63)33(18-25-11-13-27(59)14-12-25)55-41(65)34(23-58)56-38(62)29(45)19-26-20-50-30-8-4-3-7-28(26)30/h3-4,7-8,11-14,20,24,29,31-35,50,58-59H,5-6,9-10,15-19,21-23,45H2,1-2H3,(H2,46,60)(H,51,66)(H,52,63)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H4,47,48,49)
InChIKey
UZNYJFMJOOAZQC-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)N
Calculated Properties
JChem
Acid pKa
9.504799
H Acceptors
14
H Donor
14
LogD (pH = 5.5)
-8.118679
LogD (pH = 7.4)
-6.183471
Log P
-4.0795083
Molar Refractivity
253.0511
Polarizability
95.21115
Polar Surface Area
382.17
Rotatable Bonds
25
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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