1-{(2S)-2-[(8S,11S)-8-(2-Amino-2-Oxoethyl)-6,9-Dioxo-2-Oxa-7,10-Diazabicyclo[11.2.2]Heptadeca-1(15),13,16-Trien-11-Yl]-2-Hydroxyethyl}-L-Prolyl-L-Isoleucyl-L-Valinamide

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Properties Simple | Detailed

Formula C34H53N7O8
IUPAC Name (1s,2s)-1-[(2s)-2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]-n-[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]pyrrolidine-2-carboxamide
Molecular Mass 687.827 g·mol−1
Heat of Formation -1644.8 ± 16.7 kJ·mol−1
Dipole Moment 10.40 ± 1.08 D
Volume 858.37 Å 3
Surface Area 600.01 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 0.55 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(2s)-2-[(3s,6s)-6-(2-amino-2-keto-ethyl)-5,8-diketo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]-n-[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]pyrrolidine-2-carboxamide
  • (2s)-1-[(2s)-2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]-n-[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]pyrrolidine-2-carboxamide
  • (2s)-1-[(2s)-2-[(3s,6s)-6-(2-amino-2-oxoethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxyethyl]-n-[(1s,2s)-1-[[[(1s)-1-carbamoyl-2-methylpropyl]amino]-oxomethyl]-2-methylbutyl]-2-pyrrolidinecarboxamide
  • (2s)-n-[(2s,3s)-1-[[(2s)-1-amino-3-methyl-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]-1-[(2s)-2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]pyrrolidine-2-carboxamide
  • (2s)-n-[(2s,3s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2s)-2-[(3s,6s)-6-(2-amino-2-oxoethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
  • 1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxy-ethyl] -pyrrolidine-2-carboxylic acid [1-(1-carbamoyl-2-methyl-propylcarbamoyl) -2-methyl-butyl]-amide
  • 2-[((2s)-1-{(2s)-2-[(3s,6s)-4,7-diaza-6-(carbamoylmethyl)-12-oxa-5,8-dioxobicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxyethyl}pyrrolidin-2-yl)carbonylamino]-n-((1s)-1-carbamoyl-2-methylpropyl)(2s,3s)-3-methylpentanamide
  • macrocyclic peptidomimetic inhibitor 1
  • pi1
InChIKey NTXPPIBCRQQDJL-DNNFQJJYSA-N
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