(2S)-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]-3-Methyl-2-(2-Oxo-1-Pyrrolidinyl)Butanamide

Molecule SVG Image

Properties Simple | Detailed

Formula C37H53N5O7
IUPAC Name (2s)-n-[(1s,2r)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-[[(3s,6s)-6-[(1s)-1-methylpropyl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
Molecular Mass 679.846 g·mol−1
Heat of Formation -1300.2 ± 16.7 kJ·mol−1
Dipole Moment 2.40 ± 1.08 D
Volume 846.65 Å 3
Surface Area 584.84 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (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-(2-oxopyrrolidin-1-yl)butanamide
  • macrocyclic peptidomimetic inhibitor 5
  • 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-ylamino)-2-hydroxy-1-(4-hydroxy-benzyl)-propyl]-3-methyl-2- (2-oxo-pyrrolidin-1-yl)-butyramide
  • pi5
InChIKey WGWWDGLTNADWNS-HKERLIEGSA-N
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