Molecule

ID:130927

General Information
Structure
MolImage
Molecular Formula
C₅₅H₇₈N₁₆O₁₇S₂
Molecular Mass
1299.43482
Exact Mass
1298.51722712
Charge
0
InChI
InChI=1S/C55H78N16O17S2/c1-27(2)44(58)53(87)68-36(23-42(75)76)50(84)69-37-25-89-90-26-38(54(88)71-19-7-11-39(71)52(86)64-31(10-6-18-61-55(59)60)45(79)62-24-43(77)78)70-49(83)35(22-41(57)74)67-46(80)32(16-17-40(56)73)63-47(81)33(20-28-8-4-3-5-9-28)65-48(82)34(66-51(37)85)21-29-12-14-30(72)15-13-29/h3-5,8-9,12-15,27,31-39,44,72H,6-7,10-11,16-26,58H2,1-2H3,(H2,56,73)(H2,57,74)(H,62,79)(H,63,81)(H,64,86)(H,65,82)(H,66,85)(H,67,80)(H,68,87)(H,69,84)(H,70,83)(H,75,76)(H,77,78)(H4,59,60,61)
InChIKey
PRWNILGOKADWST-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CC1NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CSSCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)C(C(C)C)N)CC(=O)O
Isomeric Smiles
CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.1514268
H Acceptors
21
H Donor
18
LogD (pH = 5.5)
-10.632442
LogD (pH = 7.4)
-10.686079
Log P
-10.629107
Molar Refractivity
330.6896
Polarizability
125.03187
Polar Surface Area
551.14
Rotatable Bonds
26
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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