998

N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

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Chemical Component Summary
Name	N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Synonyms	1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
Identifiers	(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Formula	C₂₅ H₃₈ N₄ O₃
Molecular Weight	442.594
Type	NON-POLYMER
Isomeric SMILES	C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC
InChI	InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
InChIKey	JUJIMRZGUBTJRV-NASSWSRMSA-N

Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	4
Bond Count	72
Aromatic Bond Count	6

Drug Info: DrugBank

DrugBank ID	DB02628 ?
Name	1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
Groups	experimental
Synonyms	1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
E3 ubiquitin-protein ligase XIAP	MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARA...	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