Molecule

ID:106539

General Information
Structure
MolImage
Molecular Formula
C₇₉H₁₀₅N₁₉O₁₉S
Molecular Mass
1656.8599
Exact Mass
1655.75548324
Charge
0
InChI
InChI=1S/C79H105N19O19S/c1-45(2)96(44-68(101)89-62(38-49-43-86-55-16-7-6-15-53(49)55)73(106)91-58(30-36-118-5)71(104)90-57(70(81)103)17-9-11-32-84-56-29-24-50(97(112)113)41-65(56)98(114)115)76(109)46(3)87-72(105)61(37-47-22-25-51(99)26-23-47)93-75(108)64-21-14-35-95(64)78(111)60(18-8-10-31-80)92-74(107)63-20-13-34-94(63)77(110)59(19-12-33-85-79(82)83)88-67(100)39-48-40-69(102)117-66-42-52(116-4)27-28-54(48)66/h6-7,15-16,22-29,40-43,45-46,57-64,84,86,99H,8-14,17-21,30-39,44,80H2,1-5H3,(H2,81,103)(H,87,105)(H,88,100)(H,89,101)(H,90,104)(H,91,106)(H,92,107)(H,93,108)(H4,82,83,85)/t46-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKey
BFPNRIFGVHTQLD-IYZXMFFLSA-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(C)C)CC(=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)C)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1cc(=O)oc2c1ccc(c2)OC)CCCNC(=N)N
Isomeric Smiles
COc1ccc2c(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)N(CC(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N)C(C)C)cc(=O)oc2c1
Calculated Properties
JChem
Acid pKa
9.420387
H Acceptors
23
H Donor
15
LogD (pH = 5.5)
-4.396849
LogD (pH = 7.4)
-3.699739
Log P
0.47624987
Molar Refractivity
446.7315
Polarizability
167.6143
Polar Surface Area
570.86
Rotatable Bonds
45
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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