Molecule

ID:131739

General Information
Structure
MolImage
Molecular Formula
C₄₈H₆₉N₁₃O₁₄S₂
Molecular Mass
1116.27016
Exact Mass
1115.45283595
Charge
0
InChI
InChI=1S/C46H65N13O12S2.C2H4O2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34;1-2(3)4/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69);1H3,(H,3,4)
InChIKey
NKWAIKZITYLOMT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.NCCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1
Isomeric Smiles
CC(=O)O.c1ccc(cc1)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Calculated Properties
JChem
Acid pKa
9.42674
H Acceptors
14
H Donor
13
LogD (pH = 5.5)
-11.048501
LogD (pH = 7.4)
-8.849341
Log P
-6.773843
Molar Refractivity
266.7724
Polarizability
104.48952
Polar Surface Area
425.55
Rotatable Bonds
19
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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