(2R,5R,8R,11R,14R,17R,20R)-20,24-DIAMINO-17-(4-AMINOBUTYL)-5,8-DIBENZYL-14-ISOBUTYL-11-ISOPROPYL-2-METHYL-4,7,10,13,16,19-HEXAOXO-3,6,9,12,15,18-HEXAAZATETRACOSAN-1-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 JMTJNHOQYCVQSV-IJLQJTNDSA-N
Smiles CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)O
InChI
InChI=1S/C44H69N9O8/c1-27(2)24-34(50-39(55)33(21-13-15-23-46)49-38(54)32(47)20-12-14-22-45)42(58)53-37(28(3)4)43(59)52-36(26-31-18-10-7-11-19-31)41(57)51-35(25-30-16-8-6-9-17-30)40(56)48-29(5)44(60)61/h6-11,16-19,27-29,32-37H,12-15,20-26,45-47H2,1-5H3,(H,48,56)(H,49,54)(H,50,55)(H,51,57)(H,52,59)(H,53,58)(H,60,61)/t29-,32-,33-,34-,35-,36-,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H69N9O8
Molecular Weight 852.07
AlogP -0.87
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 28.0
Polar Surface Area 289.95
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 61.0

Cross References

Resources Reference
ChEMBL CHEMBL2298384
PubChem 10212980
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