5-[(2S)-2-Acetamido-3-{[(3S)-1-(4-Biphenylylmethyl)-2-Oxo-3-Azepanyl]Amino}-3-Oxopropyl]-2-(Carboxymethyl)Benzoic Acid

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Properties Simple | Detailed

Formula C33H35N3O7
IUPAC Name 5-[(2s)-2-acetamido-3-oxo-3-[[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid
Molecular Mass 585.647 g·mol−1
Heat of Formation -1167.3 ± 16.7 kJ·mol−1
Dipole Moment 2.63 ± 1.08 D
Volume 688.21 Å 3
Surface Area 474.83 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -1.00 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[(2s)-2-acetamido-3-keto-3-[[(3s)-2-keto-1-(4-phenylbenzyl)azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid
  • 5-[(2s)-2-acetamido-3-oxo-3-[[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]-3-azepanyl]amino]propyl]-2-(carboxymethyl)benzoic acid
  • 5-[(2s)-2-acetamido-3-oxo-3-[[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid
  • 5-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-carboxymethyl-benzoic acid
InChIKey CEKLBQMULVLLTD-VMPREFPWSA-N
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