N-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,14,17,26-TETRAKIS(4-AMINOBUTYL)-11-BENZYL-20-SEC-BUTYL-32-CARBAMOYL-1-(1H-INDOL-3-YL)-8,23-DIISOBUTYL-29-ISOPROPYL-34-METHYL-3,6,9,12,15,18,21,24,27,30-DECAOXO-4,7,10,13,16,19,22,25,28,31-DECAAZAPENTATRIACONTAN-2-YL)PALMITAMIDE

/static/temp/default.svg Search structure
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 YUWZERQLPMKPQP-ZHMUBKOPSA-N
Smiles CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)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/C89H153N17O12/c1-12-14-15-16-17-18-19-20-21-22-23-24-28-47-76(107)96-75(56-64-57-95-66-42-30-29-41-65(64)66)87(116)99-68(44-32-36-49-91)81(110)102-72(53-59(5)6)85(114)103-74(55-63-39-26-25-27-40-63)86(115)98-67(43-31-35-48-90)80(109)97-70(46-34-38-51-93)83(112)106-78(62(11)13-2)89(118)104-73(54-60(7)8)84(113)100-69(45-33-37-50-92)82(111)105-77(61(9)10)88(117)101-71(79(94)108)52-58(3)4/h25-27,29-30,39-42,57-62,67-75,77-78,95H,12-24,28,31-38,43-56,90-93H2,1-11H3,(H2,94,108)(H,96,107)(H,97,109)(H,98,115)(H,99,116)(H,100,113)(H,101,117)(H,102,110)(H,103,114)(H,104,118)(H,105,111)(H,106,112)/t62-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C89H153N17O12
Molecular Weight 1653.27

Cross References

Resources Reference
ChEMBL CHEMBL2252937
PubChem 76333663
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