Molecule

ID:134106

General Information
Structure
MolImage
Molecular Formula
C₅₁H₆₉N₁₃O₁₁S₂
Molecular Mass
1104.30406
Exact Mass
1103.46809209
Charge
0
InChI
InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1
InChIKey
OFMQLVRLOGHAJI-FGHAYEPSSA-N
Canonic Smiles
NC(=N)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC([C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)N)[C@H](O)C)(C)C)NC(=O)[C@@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
Isomeric Smiles
C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1ccccc1)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
Calculated Properties
JChem
Acid pKa
9.502645
H Acceptors
15
H Donor
16
LogD (pH = 5.5)
-6.4504905
LogD (pH = 7.4)
-4.5027814
Log P
-2.373622
Molar Refractivity
298.4447
Polarizability
113.41322
Polar Surface Area
411.19
Rotatable Bonds
17
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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