KKLFKKILKVL-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 NBUYLQINOUOGGN-TZMVSQBHSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C68H125N17O11/c1-11-45(10)57(68(96)83-54(39-43(6)7)64(92)79-50(30-18-23-35-72)62(90)84-56(44(8)9)67(95)80-52(58(75)86)37-41(2)3)85-63(91)51(31-19-24-36-73)77-60(88)49(29-17-22-34-71)78-66(94)55(40-46-25-13-12-14-26-46)82-65(93)53(38-42(4)5)81-61(89)48(28-16-21-33-70)76-59(87)47(74)27-15-20-32-69/h12-14,25-26,41-45,47-57H,11,15-24,27-40,69-74H2,1-10H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,94)(H,79,92)(H,80,95)(H,81,89)(H,82,93)(H,83,96)(H,84,90)(H,85,91)/t45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C68H125N17O11
Molecular Weight 1356.83

Cross References

Resources Reference
ChEMBL CHEMBL2251916
PubChem 76319137
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