Molecule

ID:129596

General Information
Structure
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Molecular Formula
C₄₅H₆₄N₈O₁₀
Molecular Mass
877.03726
Exact Mass
876.47454029
Charge
0
InChI
InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1
InChIKey
BXIFNVGZIMFBQB-DYDSHOKNSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)C(C)C)C(C)C)N)C
Isomeric Smiles
O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c2ccccc2[nH]c1)Cc1ccc(O)cc1)C(C)C)C(C)C)[C@@H](N)CC(C)C
Calculated Properties
JChem
Acid pKa
3.3825872
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-0.28345174
LogD (pH = 7.4)
-0.35272735
Log P
-0.2837369
Molar Refractivity
231.9035
Polarizability
92.06364
Polar Surface Area
285.38
Rotatable Bonds
21
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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