3-[(2S)-3-[4-(β-Alanyl)-1-Piperazinyl]-3-Oxo-2-{[(2,4,6-Triisopropylphenyl)Sulfonyl]Amino}Propyl]Benzenecarboximidamide

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Properties Simple | Detailed

Formula C32H48N6O4S
IUPAC Name 3-[(2s)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
Molecular Mass 612.826 g·mol−1
Heat of Formation -735.8 ± 16.7 kJ·mol−1
Dipole Moment 7.94 ± 1.08 D
Volume 754.6 Å 3
Surface Area 499.6 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.79 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2s)-3-[4-(3-amino-1-oxopropyl)-1-piperazinyl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
  • 3-[(2s)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-keto-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
  • 3-[(2s)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
  • 3-[(2s)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
  • [2,4,6-triisopropyl-phenylsulfonyl-l-[3-amidino-phenylalanine]]-piperazine-n'-beta-alanine
  • [2,4,6-triisopropyl-phenylsulfonyl-l-[3-amidino-phenylalaninyl]]-n'-beta-alaninyl-piperazine
InChIKey WATXEHGLYJKXOF-NDEPHWFRSA-N
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