Molecule

ID:103478

General Information
Structure
MolImage
Molecular Formula
C₅₈H₈₄N₁₄O₁₆S
Molecular Mass
1265.43676
Exact Mass
1264.59104368
Charge
0
InChI
InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)
InChIKey
SHSUJLMLURFKID-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)C)CC(=O)O)CC(=O)N
Isomeric Smiles
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C1CCC(=O)N1)C(=O)N
Calculated Properties
JChem
Acid pKa
3.6792154
H Acceptors
17
H Donor
15
LogD (pH = 5.5)
-6.933743
LogD (pH = 7.4)
-6.9325056
Log P
-6.930116
Molar Refractivity
319.2656
Polarizability
124.98456
Polar Surface Area
481.04
Rotatable Bonds
37
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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