Molecule

ID:106540

General Information
Structure
MolImage
Molecular Formula
C₄₃H₆₆N₁₂O₁₁
Molecular Mass
927.05794
Exact Mass
926.49740099
Charge
0
InChI
InChI=1S/C43H66N12O11/c1-22(2)15-29(53-42(64)32-10-8-14-55(32)35(57)17-25-18-36(58)66-33-19-26(65-6)11-12-27(25)33)39(61)49-21-34(56)51-30(16-23(3)4)40(62)54-31(20-44)41(63)50-24(5)38(60)52-28(37(45)59)9-7-13-48-43(46)47/h11-12,18-19,22-24,28-32H,7-10,13-17,20-21,44H2,1-6H3,(H2,45,59)(H,49,61)(H,50,63)(H,51,56)(H,52,60)(H,53,64)(H,54,62)(H4,46,47,48)/t24-,28-,29-,30-,31-,32-/m0/s1
InChIKey
GNGRCYXAOSUGRN-KNIQQNQGSA-N
Canonic Smiles
COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)C)CN)CC(C)C)CC(C)C
Isomeric Smiles
COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
Calculated Properties
JChem
Acid pKa
11.871434
H Acceptors
14
H Donor
11
LogD (pH = 5.5)
-8.237232
LogD (pH = 7.4)
-6.542377
Log P
-4.1484337
Molar Refractivity
248.6336
Polarizability
92.702934
Polar Surface Area
361.45
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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