AC-RFWWFRRR-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 FXZOIXKGXXBUMD-MVLCJGSFSA-N
Smiles CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
InChI
InChI=1S/C66H91N23O9/c1-38(90)82-48(25-13-29-77-64(70)71)56(92)86-52(33-40-18-6-3-7-19-40)60(96)88-54(35-42-37-81-46-23-11-9-21-44(42)46)62(98)89-53(34-41-36-80-45-22-10-8-20-43(41)45)61(97)87-51(32-39-16-4-2-5-17-39)59(95)85-50(27-15-31-79-66(74)75)58(94)84-49(26-14-30-78-65(72)73)57(93)83-47(55(67)91)24-12-28-76-63(68)69/h2-11,16-23,36-37,47-54,80-81H,12-15,24-35H2,1H3,(H2,67,91)(H,82,90)(H,83,93)(H,84,94)(H,85,95)(H,86,92)(H,87,97)(H,88,96)(H,89,98)(H4,68,69,76)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C66H91N23O9
Molecular Weight 1350.58

Cross References

Resources Reference
ChEMBL CHEMBL2251918
PubChem 76329969
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