N~2~-[(2R,5S)-2-Benzyl-5-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)-4-Oxo-6-Phenylhexanoyl]-L-Glutaminyl-L-Phenylalaninamide

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Properties Simple | Detailed

Formula C38H47N5O7
IUPAC Name tert-butyl n-[(1s,4r)-5-[[(1s)-4-amino-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2,5-dioxo-pentyl]carbamate
Molecular Mass 685.809 g·mol−1
Heat of Formation -1246.4 ± 16.7 kJ·mol−1
Dipole Moment 6.12 ± 1.08 D
Volume 858.79 Å 3
Surface Area 644.45 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(1s,4r)-5-[[(1s)-4-amino-1-[[(1s)-2-amino-1-(benzyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]amino]-1,4-bis(benzyl)-2,5-diketo-pentyl]carbamic acid tert-butyl ester
  • n-[(1s,4r)-5-[[(1s)-4-amino-1-[[[(1s)-2-amino-2-oxo-1-(phenylmethyl)ethyl]amino]-oxomethyl]-4-oxobutyl]amino]-2,5-dioxo-1,4-bis(phenylmethyl)pentyl]carbamic acid tert-butyl ester
  • q50
  • tert-butyl n-[(1s,4r)-5-[[(1s)-4-amino-1-[[(1s)-2-amino-2-oxo-1-(phenylmethyl)ethyl]carbamoyl]-4-oxo-butyl]amino]-2,5-dioxo-1,4-bis(phenylmethyl)pentyl]carbamate
  • tert-butyl n-[(2s,5r)-6-[[(2s)-5-amino-1-[[(2s)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate
  • tert-butyl n-[(2s,5r)-6-[[(2s)-5-amino-1-[[(2s)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate
  • {(1s)-1-benzyl-4-[3-carbamoyl-1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-(s)-propylcarbamoyl]-2-oxo-5-phenyl-pentyl}-carbamic acid tert-butyl ester
InChIKey DDOOHEYBNHOFCV-BHSUFKTOSA-N
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