Molecule

ID:133042

General Information
Structure
MolImage
Molecular Formula
C₇₉H₁₀₅N₁₉O₁₉S
Molecular Mass
1656.8599
Exact Mass
1655.75548324
Charge
0
InChI
InChI=1S/C79H105N19O19S/c1-5-15-57(71(104)93-62(39-48-44-86-54-17-7-6-16-52(48)54)74(107)91-58(31-37-118-4)72(105)89-56(69(81)102)18-9-11-33-84-55-30-25-49(97(112)113)42-65(55)98(114)115)90-70(103)45(2)87-73(106)61(38-46-23-26-50(99)27-24-46)94-76(109)64-22-14-36-96(64)78(111)60(19-8-10-32-80)92-75(108)63-21-13-35-95(63)77(110)59(20-12-34-85-79(82)83)88-67(100)40-47-41-68(101)117-66-43-51(116-3)28-29-53(47)66/h6-7,16-17,23-30,41-45,56-64,84,86,99H,5,8-15,18-22,31-40,80H2,1-4H3,(H2,81,102)(H,87,106)(H,88,100)(H,89,105)(H,90,103)(H,91,107)(H,92,108)(H,93,104)(H,94,109)(H4,82,83,85)/t45-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKey
PMQNLFGGVGXOSM-BULAGXLTSA-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-])CCSC)Cc1c[nH]c2c1cccc2)CCC)C)Cc1ccc(cc1)O)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](CCSC)C(=O)N[C@@H](CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(cc1)O)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
9.420478
H Acceptors
23
H Donor
16
LogD (pH = 5.5)
-3.8580542
LogD (pH = 7.4)
-3.1609519
Log P
1.0173696
Molar Refractivity
446.2863
Polarizability
167.6143
Polar Surface Area
579.65
Rotatable Bonds
46
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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