(2R,4R)-1-[N~5~-(Diaminomethylene)-N~2~-{[(3R)-3-Methyl-1,2,3,4-Tetrahydro-8-Quinolinyl]Sulfonyl}-L-Ornithyl]-4-Methyl-2-Piperidinecarboxylic Acid

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Properties Simple | Detailed

Formula C21H16N6O5S
IUPAC Name carbon dioxide; (nz)-n-[3-cyano-1-(2,5-dihydroazepine-1-carbonyl)prop-2-ynylidene]-1-(2-methylene-4-azabicyclo[4.1.0]hepta-1(6),4-dien-5-yl)ethenesulfonamide; molecular nitrogen
Molecular Mass 464.454 g·mol−1
Heat of Formation -914.6 ± 16.7 kJ·mol−1
Dipole Moment 7.48 ± 1.08 D
Volume 600.93 Å 3
Surface Area 457.23 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4r)-1-[(2s)-5-(diaminomethylideneamino)-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid
  • (2r,4r)-1-[(2s)-5-(diaminomethylideneamino)-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
  • (2r,4r)-1-[(2s)-5-guanidino-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid
  • (2r,4r)-1-[(2s)-5-guanidino-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-pipecolinic acid
  • (2r,4r)-1-[(2s)-5-guanidino-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid
  • 2-piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2r-(1(s*(r*)),2alpha,4beta))-
  • 21r-argatroban
  • mqi-arg-mcp
CAS Number(s)
  • 121785-71-5
InChIKey KXNPVXPOPUZYGB-XYVMCAHJSA-N
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