Molecule

ID:130489

General Information
Structure
MolImage
Molecular Formula
C₅₄H₆₉N₁₁O₁₀S₂
Molecular Mass
1096.32336
Exact Mass
1095.46702946
Charge
0
InChI
InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)
InChIKey
PUDHBTGHUJUUFI-UHFFFAOYSA-N
Canonic Smiles
NCCCCC1NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(=O)N)C(O)C)NC(=O)C(Cc1ccc2c(c1)cccc2)N)Cc1c[nH]c2c1cccc2
Isomeric Smiles
O=C(N)C(NC(=O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc2cc3ccccc3cc2)CSSC1)Cc1ccc(O)cc1)Cc1c2ccccc2[nH]c1)CCCCN)C(C)C)C(O)C
Calculated Properties
JChem
Acid pKa
9.426515
H Acceptors
12
H Donor
13
LogD (pH = 5.5)
-4.637945
LogD (pH = 7.4)
-2.4303243
Log P
-0.3327617
Molar Refractivity
292.9234
Polarizability
116.8736
Polar Surface Area
355.08
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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