C4P

N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE

Created:	2003-02-11
Last modified:	2024-09-27

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1 entries where C4P is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	2
Bond Count	63
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE
Synonyms	MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
Systematic Name (OpenEye OEToolkits)	N-[(2S)-1-[[(2R)-1-benzylsulfanyl-3-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide
Formula	C₂₄ H₂₉ N₃ O₄ S
Molecular Weight	455.57
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3CCOCC3
SMILES	CACTVS	3.341	O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)N3CCOCC3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC3
Canonical SMILES	CACTVS	3.341	O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CSCc2ccccc2)C=O)NC(=O)N3CCOCC3
InChI	InChI	1.03	InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
InChIKey	InChI	1.03	MWTQNXVXPLTHJB-YADHBBJMSA-N

Drug Info: DrugBank

DrugBank ID	DB03984
Name	Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide
Groups	experimental
Synonyms	Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cathepsin S	MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRL...	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