AC-RKKWFW-NH2

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SJQSGBVIEYBWLA-WGXSSYHUSA-N
Smiles CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N
InChI
InChI=1S/C51H70N14O7/c1-31(66)60-39(22-13-25-57-51(55)56)46(68)61-40(20-9-11-23-52)47(69)62-41(21-10-12-24-53)48(70)65-44(28-34-30-59-38-19-8-6-17-36(34)38)50(72)64-43(26-32-14-3-2-4-15-32)49(71)63-42(45(54)67)27-33-29-58-37-18-7-5-16-35(33)37/h2-8,14-19,29-30,39-44,58-59H,9-13,20-28,52-53H2,1H3,(H2,54,67)(H,60,66)(H,61,68)(H,62,69)(H,63,71)(H,64,72)(H,65,70)(H4,55,56,57)/t39-,40-,41-,42-,43-,44-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H70N14O7
Molecular Weight 991.19
AlogP 0.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 31.0
Polar Surface Area 363.2
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 72.0

Cross References

Resources Reference
ChEMBL CHEMBL2251921
PubChem 76333605
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