616

N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE

Created:	2001-01-10
Last modified:	2024-09-27

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1 entries where 616 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	3
Bond Count	61
Aromatic Bond Count	0

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Chemical Component Summary
Name	N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	N-[(2S,3R)-2-[(2S)-3-methyl-1-oxo-butan-2-yl]-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
Formula	C₁₉ H₃₃ N₃ O₄ S
Molecular Weight	399.548
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
SMILES	CACTVS	3.341	CC(C)[CH](C=O)[CH]1[CH](CCN1C(=O)C=CCN2CCCCC2)N[S](C)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(=O)(=O)C
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)N[S](C)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
InChIKey	InChI	1.03	BSBJWRKWANAVRQ-POTLKAILSA-N

Drug Info: DrugBank

DrugBank ID	DB03890
Name	N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide
Groups	experimental
Synonyms	N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Chymotrypsin-like elastase family member 1	MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGG...	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