EH5

N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE


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Chemical Component Summary

NameN-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE
IdentifiersN-[(2S,3S)-4-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3,5-dimethoxy-4-phenylmethoxy-benzamide
FormulaC46 H51 N3 O10
Molecular Weight805.911
TypeNON-POLYMER
Isomeric SMILESCOc1cc(cc(c1OCc2ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O
InChIInChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1
InChIKeyPJQGNNQTZMYXOB-HAMMGQCISA-N

Chemical Details

Formal Charge0
Atom Count110
Chiral Atom Count5
Bond Count116
Aromatic Bond Count24

Drug Info: DrugBank

DrugBank IDDB03063 
NameN-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide
Groups experimental
SynonymsN-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Plasmepsin-2MDITVREHDFKHGFIKSNSTFDGLNIDNSKNKKKIQKGFQILYVLLFCSV...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 131704228