Molecule

ID:134090

General Information
Structure
MolImage
Molecular Formula
C₅₀H₆₇N₁₁O₁₁S₂
Molecular Mass
1062.26408
Exact Mass
1061.44629402
Charge
0
InChI
InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1
InChIKey
PZWWYAHWHHNCHO-FGHAYEPSSA-N
Canonic Smiles
NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](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)Cc1ccc(cc1)O)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)CCCN)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
9.254615
H Acceptors
13
H Donor
14
LogD (pH = 5.5)
-6.6993213
LogD (pH = 7.4)
-4.136709
Log P
-2.2762504
Molar Refractivity
277.7301
Polarizability
110.06569
Polar Surface Area
375.31
Rotatable Bonds
16
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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