N-{[(3S)-1-Carbamimidoyl-3-Piperidinyl]Methyl}-N~2~-(2-Naphthylsulfonyl)-L-Asparaginyl-N-Cyclopropylglycine

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Properties Simple | Detailed

Formula C26H34N6O6S
IUPAC Name 2-[[(2s)-4-[[(3s)-1-carbamimidoyl-3-piperidyl]methylamino]-2-(2-naphthylsulfonylamino)-4-oxo-butanoyl]-cyclopropyl-amino]acetic acid
Molecular Mass 558.650 g·mol−1
Heat of Formation -801.1 ± 16.7 kJ·mol−1
Dipole Moment 7.47 ± 1.08 D
Volume 669.68 Å 3
Surface Area 465.67 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(2s)-4-[[(3s)-1-amidino-3-piperidyl]methylamino]-4-keto-2-(2-naphthylsulfonylamino)butanoyl]-cyclopropyl-amino]acetic acid
  • 2-[[(2s)-4-[[(3s)-1-carbamimidoyl-3-piperidinyl]methylamino]-2-(2-naphthylsulfonylamino)-1,4-dioxobutyl]-cyclopropylamino]acetic acid
  • 2-[[(2s)-4-[[(3s)-1-carbamimidoyl-3-piperidyl]methylamino]-2-(2-naphthylsulfonylamino)-4-oxo-butanoyl]-cyclopropyl-amino]acetic acid
  • 2-[[(2s)-4-[[(3s)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxo-butanoyl]-cyclopropyl-amino]ethanoic acid
  • 2-[[(2s)-4-[[(3s)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
  • ro-46-6240/010
InChIKey BYDKEYCXCIVOOV-JTSKRJEESA-N
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