3-{[(2S)-2-{[(2S)-1-{[(1R,2S)-1-Carboxy-4,4-Difluoro-1-Hydroxy-2-Butanyl]Amino}-4-Methyl-1-Oxo-2-Pentanyl]Carbamoyl}-2,3-Dihydro-1H-Indol-2-Yl]Methyl}-2-Thiophenecarboxylic Acid

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Properties Simple | Detailed

Formula C26H31F2N3O7S
IUPAC Name 3-[[(2s)-2-[[(1s)-1-[[(1s)-1-[(r)-carboxy(hydroxy)methyl]-3,3-difluoro-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]indolin-2-yl]methyl]thiophene-2-carboxylic acid
Molecular Mass 567.602 g·mol−1
Heat of Formation -1650.2 ± 16.7 kJ·mol−1
Dipole Moment 3.14 ± 1.08 D
Volume 649.55 Å 3
Surface Area 496.96 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • 3-({(2s)-2-[({(1s)-1-[({(1s)-1-[(r)-carboxy(hydroxy)methyl]-3,3-difluoropropyl}amino)carbonyl]-3-methylbutyl}amino)carbonyl]-2,3-dihydro-1h-indol-2-yl}methyl)thiophene-2-carboxylic acid
  • 3-[[(2s)-2-[[(1s)-1-[[(1s,2r)-1-(2,2-difluoroethyl)-2,3-dihydroxy-3-keto-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]indolin-2-yl]methyl]-2-thenoic acid
  • 3-[[(2s)-2-[[(1s)-1-[[(1s,2r)-1-(2,2-difluoroethyl)-2,3-dihydroxy-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]indolin-2-yl]methyl]thiophene-2-carboxylic acid
  • 3-[[(2s)-2-[[(2s)-1-[[(2r,3s)-5,5-difluoro-1,2-dihydroxy-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid
  • 3-[[(2s)-2-[[(2s)-1-[[(2r,3s)-5,5-difluoro-1,2-dihydroxy-1-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid
  • 3-[[(2s)-2-[[[(1s)-1-[[[(1s,2r)-1-(2,2-difluoroethyl)-2,3-dihydroxy-3-oxopropyl]amino]-oxomethyl]-3-methylbutyl]amino]-oxomethyl]-2-indolinyl]methyl]-2-thiophenecarboxylic acid
  • dn2
InChIKey BEFPIHVRQQQFFB-QUPVEMFASA-N
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