(2R,4S)-2-Benzyl-5-{[(10S,13S)-10-[(2S)-2-Butanyl]-9,12-Dioxo-2-Oxa-8,11-Diazabicyclo[13.2.2]Nonadeca-1(17),15,18-Trien-13-Yl]Amino}-4-Hydroxy-N-[(1S,2R)-2-Hydroxy-2,3-Dihydro-1H-Inden-1-Yl]Pentanamide

Molecule SVG Image

Properties Simple | Detailed

Formula C41H54N4O6
IUPAC Name (2r,4s)-2-benzyl-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-5-[[(3s,6s)-6-[(1s)-1-methylpropyl]-4,7-dioxo-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]pentanamide
Molecular Mass 698.891 g·mol−1
Heat of Formation -1021.3 ± 16.7 kJ·mol−1
Dipole Moment 6.22 ± 1.08 D
Volume 875.47 Å 3
Surface Area 659.36 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy 0.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s)-2-(benzyl)-5-[[(3s,6s)-4,7-diketo-6-sec-butyl-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]valeramide
  • (2r,4s)-5-[[(3s,6s)-4,7-dioxo-6-sec-butyl-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-n-[(1s,2r)-2-hydroxy-1-indanyl]-2-(phenylmethyl)pentanamide
  • (2r,4s)-5-[[(3s,6s)-4,7-dioxo-6-sec-butyl-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-2-(phenylmethyl)pentanamide
  • (2r,4s)-5-[[(3s,6s)-6-[(2s)-butan-2-yl]-4,7-dioxo-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-2-(phenylmethyl)pentanamide
  • macrocyclic peptidomimetic inhibitor 8
  • n-13-[(10s,13s)-9,12-dioxo-10-(2-butyl)-2-oxa-8,11-diazabicyclo [13.2.2] nonadeca-15,17,18-triene] (2r)-benzyl-(4s)-hydroxy-5-aminopentanoic (1r)-hydroxy-(2s)-indaneamide
  • pi8
InChIKey ZXUOAWXMXWTRGE-ZKQACQBYSA-N
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