4-Amino-N-[(4S,8S,9S,16S)-1-(4-Amino-2-Methyl-5-Pyrimidinyl)-4-[(2S)-2-Butanyl]-9-(Cyclohexylmethyl)-8-Hydroxy-3,6,11,15-Tetraoxo-17-Phenyl-2,5,10,14-Tetraazaheptadecan-16-Yl]-1-Piperidinecarboxamide (Non-Preferred Name)

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Properties Simple | Detailed

Formula C41H64N10O6
IUPAC Name 4-amino-n-[(1s)-2-[[3-[[(1s,2s)-4-[[(1s,2s)-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]piperidine-1-carboxamide
Molecular Mass 793.010 g·mol−1
Heat of Formation -1242.0 ± 16.7 kJ·mol−1
Dipole Moment 4.32 ± 1.08 D
Volume 990.93 Å 3
Surface Area 812.24 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 4-amino-n-[(1s)-2-[[3-[[(1s,2s)-4-[[(1s,2s)-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-keto-butyl]amino]-3-keto-propyl]amino]-1-(benzyl)-2-keto-ethyl]piperidine-1-carboxamide
  • 4-amino-n-[(1s)-2-[[3-[[(1s,2s)-4-[[(1s,2s)-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]piperidine-1-carboxamide
  • 4-amino-n-[(1s)-2-[[3-[[(1s,2s)-4-[[(1s,2s)-1-[[(4-amino-2-methyl-5-pyrimidinyl)methylamino]-oxomethyl]-2-methylbutyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxobutyl]amino]-3-oxopropyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-1-piperidinecarboxamide
  • 4-amino-n-[(2s)-1-[[3-[[(2s,3s)-5-[[(2s,3s)-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]-3-methyl-1-oxo-pentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxo-pentan-2-yl]amino]-3-oxo-propyl]amino]-1-oxo-3-phenyl-propan-2-yl]piperidine-1-carboxamide
  • 4-amino-n-[(2s)-1-[[3-[[(2s,3s)-5-[[(2s,3s)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
InChIKey HZSPXNCSLJOMIF-NQKKVWJDSA-N
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