Molecule

ID:133443

General Information
Structure
MolImage
Molecular Formula
C₅₅H₈₂N₁₄O₁₆
Molecular Mass
1195.32378
Exact Mass
1194.60332261
Charge
0
InChI
InChI=1S/C55H82N14O16/c1-28(2)25-38(49(79)63-35(13-9-23-60-55(58)59)48(78)64-37(20-22-43(73)74)47(77)62-30(4)54(84)85)66-51(81)41-14-10-24-69(41)53(83)40(27-33-15-17-34(71)18-16-33)68-45(75)29(3)61-46(76)36(19-21-42(56)72)65-50(80)39(26-32-11-7-6-8-12-32)67-52(82)44(57)31(5)70/h6-8,11-12,15-18,28-31,35-41,44,70-71H,9-10,13-14,19-27,57H2,1-5H3,(H2,56,72)(H,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,66,81)(H,67,82)(H,68,75)(H,73,74)(H,84,85)(H4,58,59,60)
InChIKey
GNKMMPBLQYIPCI-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CCC(=O)O)CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)N)Cc1ccccc1)CCC(=O)N)C)Cc1ccc(cc1)O)C
Isomeric Smiles
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)O)N
Calculated Properties
JChem
Acid pKa
3.0441763
H Acceptors
20
H Donor
17
LogD (pH = 5.5)
-7.8312917
LogD (pH = 7.4)
-8.01523
Log P
-7.833068
Molar Refractivity
311.5468
Polarizability
117.64782
Polar Surface Area
499.18
Rotatable Bonds
35
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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