N-[(2R)-3-(4-Carbamimidoylphenyl)-1-Oxo-1-(1-Piperidinyl)-2-Propanyl]-N~2~-[(4-Methoxy-2,3,6-Trimethylphenyl)Sulfonyl]-L-α-Asparagine

Molecule SVG Image

Properties Simple | Detailed

Formula C29H39N5O7S
IUPAC Name (3s)-4-[[(1r)-1-[(4-carbamimidoylphenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid
Molecular Mass 601.714 g·mol−1
Heat of Formation -1201.9 ± 16.7 kJ·mol−1
Dipole Moment 5.06 ± 1.08 D
Volume 721.61 Å 3
Surface Area 497.53 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-4-[[(1r)-1-(4-amidinobenzyl)-2-keto-2-piperidino-ethyl]amino]-4-keto-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]butyric acid
  • (3s)-4-[[(1r)-1-[(4-carbamimidoylphenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid
  • (3s)-4-[[(1r)-1-[(4-carbamimidoylphenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoic acid
  • (3s)-4-[[(2r)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid
  • (3s)-4-[[(2r)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoic acid
  • [n-[n-(4-methoxy-2,3,6-trimethylphenylsulfonyl)-l-aspartyl]-d-(4-amidino-phenylalanyl)]-piperidine
  • crc200 (chiron-behring)
CAS Number(s)
  • 146663-95-8
InChIKey ZOXOKTJHZSUHRJ-XZOQPEGZSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N