C1N

N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE

Created:	2005-04-19
Last modified:	2024-09-27

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1 entries where C1N is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	3
Bond Count	81
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE
Synonyms	CBZ-LEU-LEU-TYR-CH2F
Systematic Name (OpenEye OEToolkits)	phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-1-(4-hydroxyphenyl)-3-oxo-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate
Formula	C₃₀ H₄₀ F N₃ O₆
Molecular Weight	557.654
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(O)cc2)CC(C)C)CC(C)C
SMILES	CACTVS	3.341	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
Canonical SMILES	CACTVS	3.341	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
InChI	InChI	1.03	InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey	InChI	1.03	JCRSHQCFRMCMOC-GSDHBNRESA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB04653
Name	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide
Groups	experimental
Synonyms	Calpain inhibitor IV N-[(benzyloxy)carbonyl]leucyl-N(1)-[3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]leucinamide N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide CBZ-LEU-LEU-TYR-CH2F
CAS number	133410-84-1

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Calpain-1 catalytic subunit	MSEEIITPVYCTGVSAQVQKQRARELGLGRHENAIKYLGQDYEQLRVRCL...	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