[(2S)-8-[(4-Carbamimidoylphenyl)(Methyl)Carbamoyl]-3-Oxo-4-(2-Phenylethyl)-2,3,4,5-Tetrahydro-1H-1,4-Benzodiazepin-2-Yl]Acetic Acid

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Properties Simple | Detailed

Formula C28H29N5O4
IUPAC Name 2-[(2s)-8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
Molecular Mass 499.561 g·mol−1
Heat of Formation 3654.8 ± 16.7 kJ·mol−1
Dipole Moment 6.27 ± 1.08 D
Volume 534.09 Å 3
Surface Area 411.67 Å 2
HOMO Energy -8.19 ± 0.55 eV
LUMO Energy -2.29 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(2s)-8-[(4-amidinophenyl)-methyl-carbamoyl]-3-keto-4-(2-phenylethyl)-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
  • 2-[(2s)-8-[(4-carbamimidoylphenyl)-methyl-carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
  • 2-[(2s)-8-[(4-carbamimidoylphenyl)-methyl-carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]ethanoic acid
  • 2-[(2s)-8-[[(4-carbamimidoylphenyl)-methylamino]-oxomethyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
InChIKey WCZAIWWFRSMLCO-DEOSSOPVSA-N
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