(2S)-2-({(2R)-3-(4-Biphenylyl)-2-[(3,5-Dimethylbenzoyl)(Methyl)Amino]Propanoyl}Amino)-3-(1H-Indol-3-Yl)Propanoic Acid

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Properties Simple | Detailed

Formula C36H35N3O4
IUPAC Name (2s)-3-(3ah-indol-3-yl)-2-[[(2r)-2-[methyl-[(e)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]amino]propanoate
Molecular Mass 573.681 g·mol−1
Heat of Formation -423.4 ± 16.7 kJ·mol−1
Dipole Moment 2.21 ± 1.08 D
Volume 701.47 Å 3
Surface Area 507.67 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2r)-2-[(3,5-dimethylbenzoyl)-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoic acid
  • (2s)-2-[[(2r)-2-[(3,5-dimethylbenzoyl)-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propionic acid
  • (2s)-2-[[(2r)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoic acid
  • (2s)-2-[[(2r)-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoic acid
  • (2s)-2-[[(2r)-2-[[(3,5-dimethylphenyl)-oxomethyl]-methylamino]-1-oxo-3-(4-phenylphenyl)propyl]amino]-3-(1h-indol-3-yl)propanoic acid
  • irl2500
  • tocris-1838
InChIKey UZDORQWMYRRLQV-JHOUSYSJSA-N
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