Nalpha-Acetyl-N-[(5S)-3-Carbamoyl-2-(Cyclohexylmethoxy)-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-5-Yl]-3,4-Diphosphono-L-Phenylalaninamide

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Properties Simple | Detailed

Formula C30H41N3O10P2
IUPAC Name [4-[(2s)-2-acetamido-3-[[(5s)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid
Molecular Mass 665.608 g·mol−1
Heat of Formation -2373.6 ± 16.7 kJ·mol−1
Dipole Moment 6.19 ± 1.08 D
Volume 763.49 Å 3
Surface Area 547.11 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • [5-[(2s)-2-acetamido-3-[[(9s)-2-aminocarbonyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5h-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid
  • [5-[(2s)-2-acetamido-3-[[(9s)-2-carbamoyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5h-benzo[7]annulen-9-yl]amino]-3-keto-propyl]-2-phosphono-phenyl]phosphonic acid
  • [5-[(2s)-2-acetamido-3-[[(9s)-2-carbamoyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5h-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid
  • cc1
  • {4-[2-acetylamino-2-(3-carbamoyl-2-cyclohexylmethoxy-6,7,8,9-tetrahydro-5h-benzocyclohepten-5ylcarbamoyl)-ethyl]-2-phosphono-phenyl}-phosphonic acid
InChIKey SPSGYTWOIGAABK-DQEYMECFSA-N
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