277

N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE

Created:	2007-04-13
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	0

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Chemical Component Summary
Name	N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
Systematic Name (OpenEye OEToolkits)	N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-butan-2-yl]cyclohexyl]-N-methyl-ethanamide
Formula	C₁₇ H₃₀ F N₃ O₂
Molecular Weight	327.437
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC2CCN(C(=O)C(N)C(C)C1CCC(N(C(=O)C)C)CC1)C2
SMILES	CACTVS	3.341	C[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)N(C)C(C)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C1CCC(CC1)N(C)C(=O)C)C(C(=O)N2CCC(C2)F)N
Canonical SMILES	CACTVS	3.341	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(C)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C1CCC(CC1)N(C)C(=O)C)[C@@H](C(=O)N2CC[C@@H](C2)F)N
InChI	InChI	1.03	InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1
InChIKey	InChI	1.03	BZFQBRSDORUYAB-YDMUCJKGSA-N

Drug Info: DrugBank

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

DrugBank ID	DB06939
Name	N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
Groups	experimental
Synonyms	N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE

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
Dipeptidyl peptidase 4	MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLK...	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