(4S,7S)-N-[(4S,5S,7R)-8-{[(2S)-1-(Benzylamino)-3-Methyl-1-Oxo-2-Butanyl]Amino}-5-Hydroxy-2,7-Dimethyl-8-Oxo-4-Octanyl]-4-Isopropyl-2,5,9-Trioxo-1-Oxa-3,6,10-Triazacyclohexadecane-7-Carboxamide

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Properties Simple | Detailed

Formula C38H62N6O8
IUPAC Name (4s,7s)-n-[(1s,2s,4r)-5-[[(1s)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-1-isobutyl-4-methyl-5-oxo-pentyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
Molecular Mass 730.934 g·mol−1
Heat of Formation -1882.8 ± 16.7 kJ·mol−1
Dipole Moment 8.26 ± 1.08 D
Volume 924.13 Å 3
Surface Area 662.19 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 0.41 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,7s)-n-[(1s,2s,4r)-2-hydroxy-1-isobutyl-4-methyl-5-[[(1s)-2-methyl-1-(phenylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
  • (4s,7s)-n-[(1s,2s,4r)-2-hydroxy-1-isobutyl-4-methyl-5-[[(1s)-2-methyl-1-[oxo-(phenylmethylamino)methyl]propyl]amino]-5-oxopentyl]-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
  • (4s,7s)-n-[(1s,2s,4r)-5-[[(1s)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-1-isobutyl-5-keto-4-methyl-pentyl]-4-isopropyl-2,5,9-triketo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
  • (4s,7s)-n-[(4s,5s,7r)-5-hydroxy-2,7-dimethyl-8-[[(2s)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-8-oxo-octan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
  • (4s,7s)-n-[(4s,5s,7r)-5-hydroxy-2,7-dimethyl-8-[[(2s)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
  • mmi
  • mmi-175
  • n-[(4s,5s,7r)-8-({(s)-1-[(benzylamino)oxomethyl]-2-methylpropyl}amino)-5-hydroxy-2,7-dimethyl-8-oxo-oct-4-yl]-(4s,7s)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
InChIKey QJAPFAZHNSZLJE-CWURXVSKSA-N
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