Molecule

ID:133949

General Information
Structure
MolImage
Molecular Formula
C₇₈H₁₁₀N₂₂O₂₀
Molecular Mass
1675.8434
Exact Mass
1674.82667403
Charge
0
InChI
InChI=1S/C78H110N22O20/c1-5-16-53(68(106)95-58(37-45-42-88-50-18-7-6-17-48(45)50)71(109)92-54(21-12-33-86-77(81)82)69(107)90-52(67(80)105)19-9-11-32-85-51-28-25-46(99(115)116)40-61(51)100(117)118)91-70(108)55(29-30-64(102)103)93-74(112)66(43(2)3)96-73(111)60-24-15-36-98(60)76(114)57(20-8-10-31-79)94-72(110)59-23-14-35-97(59)75(113)56(22-13-34-87-78(83)84)89-63(101)38-44-39-65(104)120-62-41-47(119-4)26-27-49(44)62/h6-7,17-18,25-28,39-43,52-60,66,85,88H,5,8-16,19-24,29-38,79H2,1-4H3,(H2,80,105)(H,89,101)(H,90,107)(H,91,108)(H,92,109)(H,93,112)(H,94,110)(H,95,106)(H,96,111)(H,102,103)(H4,81,82,86)(H4,83,84,87)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
InChIKey
TVZDWYYXHAIMCR-BKNSPTOHSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCCNC(=N)N)Cc1c[nH]c2c1cccc2)CCC)CCC(=O)O)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1cc(=O)oc2c1ccc(c2)OC)CCCNC(=N)N
Isomeric Smiles
CCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cc(=O)oc2c1ccc(c2)OC
Calculated Properties
JChem
Acid pKa
-1.3110204
H Acceptors
27
H Donor
19
LogD (pH = 5.5)
-7.8939185
LogD (pH = 7.4)
-7.461445
Log P
-3.267565
Molar Refractivity
455.8095
Polarizability
167.20221
Polar Surface Area
658.62
Rotatable Bonds
49
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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