(6R,9R,12R,15R,18R)-6-(4-AMINOBUTYL)-15-(4-HYDROXYBENZYL)-9-ISOBUTYL-12-ISOPROPYL-18-METHYL-1,4,7,10,13,16-HEXAOXO-1-((R)-PYRROLIDIN-2-YL)-2,5,8,11,14,17-HEXAAZANONADECAN-19-OIC ACID

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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 NEKQLDHWWBDTMG-ARLQZARQSA-N
Smiles CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@H]1CCCN1)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O
InChI
InChI=1S/C36H58N8O9/c1-20(2)17-27(42-32(48)26(9-6-7-15-37)41-29(46)19-39-31(47)25-10-8-16-38-25)34(50)44-30(21(3)4)35(51)43-28(33(49)40-22(5)36(52)53)18-23-11-13-24(45)14-12-23/h11-14,20-22,25-28,30,38,45H,6-10,15-19,37H2,1-5H3,(H,39,47)(H,40,49)(H,41,46)(H,42,48)(H,43,51)(H,44,50)(H,52,53)/t22-,25-,26-,27-,28-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H58N8O9
Molecular Weight 746.89
AlogP -2.75
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 22.0
Polar Surface Area 270.18
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2298386
PubChem 76331415
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