N-[(2R)-1-(2-{[(5-Carbamimidoyl-1-Methyl-1H-Pyrrol-2-Yl)Methyl]Carbamoyl}-1H-Pyrrol-1-Yl)-3-Cyclohexyl-1-Oxo-2-Propanyl]Glycine

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Properties Simple | Detailed

Formula C23H32N6O4
IUPAC Name 2-[[(1r)-2-[2-[(5-carbamimidoyl-1-methyl-pyrrol-2-yl)methylcarbamoyl]-3h-pyrrol-1-ium-3-id-1-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]acetic acid
Molecular Mass 456.538 g·mol−1
Heat of Formation -499.2 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 559.13 Å 3
Surface Area 472.93 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy 2.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2-{2-[(5-carbamimidoyl-1-methyl-1h-pyrrol-2-ylmethyl)-carbamoyl]-pyrrol-1-yl}- 1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid
  • 2-[[(1r)-2-[2-[(5-amidino-1-methyl-pyrrol-2-yl)methylcarbamoyl]pyrrol-1-yl]-1-(cyclohexylmethyl)-2-keto-ethyl]amino]acetic acid
  • 2-[[(1r)-2-[2-[(5-carbamimidoyl-1-methyl-pyrrol-2-yl)methylcarbamoyl]pyrrol-1-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]acetic acid
  • 2-[[(1r)-2-[2-[[(5-carbamimidoyl-1-methyl-2-pyrrolyl)methylamino]-oxomethyl]-1-pyrrolyl]-1-(cyclohexylmethyl)-2-oxoethyl]amino]acetic acid
  • 2-[[(2r)-1-[2-[(5-carbamimidoyl-1-methyl-pyrrol-2-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid
  • 2-[[(2r)-1-[2-[(5-carbamimidoyl-1-methylpyrrol-2-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
InChIKey AXMHAIYMRMPDQD-QGZVFWFLSA-N
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