(2R)-3-({(2S,3R)-1-[(2S,3Ar,5S,6S,7As)-2-{[2-(1-Carbamimidoyl-2,5-Dihydro-1H-Pyrrol-3-Yl)Ethyl]Carbamoyl}-5,6-Dihydroxyoctahydro-1H-Indol-1-Yl]-3-Chloro-4-Methyl-1-Oxo-2-Pentanyl}Amino)-2-Methoxy-3-Oxopropyl Hydrogen Sulfate

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Formula C26H43ClN6O10S
IUPAC Name [(2r)-3-[[(1s,2r)-1-[(2s,3ar,5s,6s,7as)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-chloro-3-methyl-butyl]amino]-2-methoxy-3-oxo-propyl] hydrogen sulfate
Molecular Mass 667.172 g·mol−1
Heat of Formation -1828.0 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 756.44 Å 3
Surface Area 587.7 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r)-3-[[(1s,2r)-1-[(2s,3ar,5s,6s,7as)-2-[2-[1-(diaminomethylene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-chloro-3-methyl-butyl]amino]-2-methoxy-3-oxo-propyl] sulfate
  • [(2r)-3-[[(1s,2r)-1-[(2s,3ar,5s,6s,7as)-2-[2-[1-(diaminomethylene)-3-pyrrolin-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-chloro-3-methyl-butyl]amino]-3-keto-2-methoxy-propyl] sulfate
  • [(2r)-3-[[(1s,2r)-1-[[(2s,3ar,5s,6s,7as)-2-[[2-[1-(diaminomethylene)-2,5-dihydropyrrol-1-ium-3-yl]ethylamino]-oxomethyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-oxomethyl]-2-chloro-3-methylbutyl]amino]-2-methoxy-3-oxopropyl] sulfate
  • [(2r)-3-[[(2s,3r)-1-[(2s,3ar,5s,6s,7as)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-chloro-4-methyl-1-oxo-pentan-2-yl]amino]-2-methoxy-3-oxo-propyl] sulfate
  • [(2r)-3-[[(2s,3r)-1-[(2s,3ar,5s,6s,7as)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-chloro-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] sulfate
InChIKey BVKDJAALSHFQTE-WNZJUFNWSA-N
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