FSP

[1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE

Created:2004-07-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count63
Aromatic Bond Count11
2D diagram of FSP

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Chemical Component Summary

Name[1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
Systematic Name (OpenEye OEToolkits)[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(2H-pyrazol-3-ylamino)heptan-3-yl]carbamate
FormulaC23 H29 F N4 O4
Molecular Weight444.499
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(C(=O)C(NC(=O)OCC2(Cc1ccc(F)cc1)CCC2)CCCC)Nc3ccnn3
SMILESCACTVS3.341CCCC[CH](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
SMILESOpenEye OEToolkits1.5.0CCCCC(C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
Canonical SMILESCACTVS3.341 CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
Canonical SMILESOpenEye OEToolkits1.5.0 CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
InChIInChI1.03 InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChIKeyInChI1.03 QTPYRNAKLBXKNP-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB01858 
Name[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate
Groups experimental
Synonyms[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
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
Pharos CHEMBL185097
PubChem 5288259
ChEMBL CHEMBL185097