(2R)-({N-[(3S)-3-({[(3S,6S)-6-Cyclohexyl-5,8-Dioxo-4,7-Diazabicyclo[14.3.1]Icosa-1(20),16,18-Trien-3-Yl]Carbonyl}Amino)-2-Oxohexanoyl]Glycyl}Amino)(Phenyl)Acetic Acid

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Properties Simple | Detailed

Formula C41H55N5O8
IUPAC Name (2r)-2-[[2-[[(3s)-3-[[(11s,14s)-11-cyclohexyl-9,12-dioxo-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
Molecular Mass 745.904 g·mol−1
Heat of Formation -1522.9 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 931.2 Å 3
Surface Area 732.1 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 2.32 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[2-[[(3s)-3-[[(3s,6s)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]carbonylamino]-2-oxo-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid
  • (2r)-2-[[2-[[(3s)-3-[[(3s,6s)-6-cyclohexyl-5,8-diketo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-keto-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
  • (2r)-2-[[2-[[(3s)-3-[[(3s,6s)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
  • (2r)-2-[[2-[[(3s)-3-[[(3s,6s)-6-cyclohexyl-5,8-dioxo4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
  • (2r)-2-[[2-[[(3s)-3-[[[(3s,6s)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-oxomethyl]amino]-1,2-dioxohexyl]amino]-1-oxoethyl]amino]-2-phenylacetic acid
InChIKey MRGBFMHIJSOQIX-IMJQVECRSA-N
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