N-[(2S,3R)-4-{[(8S,11S)-8-[(2S)-2-Butanyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]Heptadeca-1(15),13,16-Trien-11-Yl]Amino}-3-Hydroxy-1-(4-Hydroxyphenyl)-2-Butanyl]-N~2~-Propionyl-L-Valinamide

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Properties Simple | Detailed

Formula C36H53N5O7
IUPAC Name (2s)-n-[(1s,2r)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-[[(8s,11s)-8-[(1s)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl]amino]propyl]-3-methyl-2-(propanoylamino)butanamide
Molecular Mass 667.835 g·mol−1
Heat of Formation -1332.5 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 844.37 Å 3
Surface Area 623.74 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-n-[(1s,2r)-3-[[(3s,6s)-4,7-diketo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-2-hydroxy-1-(4-hydroxybenzyl)propyl]-3-methyl-2-propionamido-butyramide
  • (2s)-n-[(1s,2r)-3-[[(3s,6s)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-3-methyl-2-(1-oxopropylamino)butanamide
  • (2s)-n-[(1s,2r)-3-[[(3s,6s)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-3-methyl-2-(propanoylamino)butanamide
  • (2s)-n-[(2s,3r)-4-[[(3s,6s)-6-[(2s)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-methyl-2-(propanoylamino)butanamide
  • macrocyclic peptidomimetic inhibitor 7
  • n-[3-(8-sec-butyl-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-yamino)-2-hydroxy-1-(4-hydroxy-benzyl) -propyl]-3-methyl-2-propionylamino-butyramide
  • pi7
InChIKey GGJVAHWDPSGNIX-UFJOGPAOSA-N
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