MYE

N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE

Created:2004-03-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count56
Aromatic Bond Count6
2D diagram of MYE
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Chemical Component Summary

NameN2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
Systematic Name (OpenEye OEToolkits)(4-bromophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate
FormulaC20 H29 Br N2 O4
Molecular Weight441.359
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C
SMILESCACTVS3.341CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O
SMILESOpenEye OEToolkits1.5.0CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccc(cc1)Br
Canonical SMILESCACTVS3.341 CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)Br
InChIInChI1.03 InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
InChIKeyInChI1.03 UEDKSAKLZBMNMA-ROUUACIJSA-N

Drug Info: DrugBank

DrugBank IDDB04234 
NameN2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide
Groups experimental
SynonymsN2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Cathepsin KMWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIW...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 5288867