N-{(2S)-6-Amino-1-Oxo-1-[4-(4-Pyridinyl)-1-Piperazinyl]-2-Hexanyl}-3,5-Dibromo-Nalpha-{[4-(2-Oxo-1,4-Dihydro-3(2H)-Quinazolinyl)-1-Piperidinyl]Carbonyl}-D-Tyrosinamide

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Properties Simple | Detailed

Formula C38H47Br2N9O5
IUPAC Name n-[(1r)-2-[[(1s)-5-amino-1-[4-(4-pyridyl)piperazine-1-carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxy-phenyl)methyl]-2-oxo-ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
Molecular Mass 869.645 g·mol−1
Heat of Formation -574.2 ± 16.7 kJ·mol−1
Dipole Moment 5.59 ± 1.08 D
Volume 917.63 Å 3
Surface Area 730.13 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • bibn-4096
  • bibn-4096bs
  • n-[(1r)-2-[[(1s)-5-amino-1-[4-(4-pyridyl)piperazine-1-carbonyl]pentyl]amino]-1-(3,5-dibromo-4-hydroxy-benzyl)-2-keto-ethyl]-4-(2-keto-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
  • n-[(1r)-2-[[(1s)-5-amino-1-[4-(4-pyridyl)piperazine-1-carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxy-phenyl)methyl]-2-oxo-ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
  • n-[(1r)-2-[[(1s)-5-amino-1-[oxo-[4-(4-pyridyl)-1-piperazinyl]methyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-1-piperidinecarboxamide
  • n-[(2r)-1-[[(2s)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxy-phenyl)-1-oxo-propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
  • n-[(2r)-1-[[(2s)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N
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