(3S)-1-Carbamimidoyl-N-({(2S)-1-[N-(2-Naphthylsulfonyl)-L-Seryl]-2-Pyrrolidinyl}Methyl)-3-Piperidinecarboxamide

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Properties Simple | Detailed

Formula C22H25N6O5S
IUPAC Name (3s)-1-carbamimidoyl-n-[[(2s)-1-[(2s)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
Molecular Mass 485.536 g·mol−1
Heat of Formation -699.7 ± 16.7 kJ·mol−1
Dipole Moment 10.91 ± 1.08 D
Volume 624.48 Å 3
Surface Area 512.89 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -1.40 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-1-amidino-n-[[(2s)-1-[(2s)-3-hydroxy-2-(2-naphthylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]nipecotamide
  • (3s)-1-carbamimidoyl-n-[[(2s)-1-[(2s)-3-hydroxy-2-(2-naphthylsulfonylamino)-1-oxopropyl]-2-pyrrolidinyl]methyl]-3-piperidinecarboxamide
  • (3s)-1-carbamimidoyl-n-[[(2s)-1-[(2s)-3-hydroxy-2-(2-naphthylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
  • [s-(r*,r*)]-1-(aminoiminomethyl)-n-[[1-[n-[(2-naphthalenylsulfonyl)-l-seryl]-3-pyrrolidinyl]methyl]-3-piperidenecarboxamide
  • bm9
  • bms-189090
InChIKey JWNJPEKBZMEXIU-ONTIZHBOSA-N
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