1,1'-{2,4-Hexadiyne-1,6-Diylbis[Oxy{(2S,3R)-2-[(N-Methyl-L-Alanyl)Amino]-1-Oxo-3,1-Butanediyl}(2S)-1,2-Pyrrolidinediylmethylene]}Bis[5-(Phenylsulfanyl)-1H-Tetrazole]

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Properties Simple | Detailed

Formula C46H60N14O6S2
IUPAC Name (2s)-2-(methylamino)-n-[(1s,2r)-2-[6-[(1r,2s)-1-methyl-2-[[(2s)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2s)-2-[(5-phenylsulfanyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)methyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]-1-[(2s)-2-[(5-phenylsulfanyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-1-yl)methyl]pyrrolidine-1-carbonyl]propyl]propanamide
Molecular Mass 969.189 g·mol−1
Heat of Formation 102.6 ± 16.7 kJ·mol−1
Dipole Moment 11.01 ± 1.08 D
Volume 1153.81 Å 3
Surface Area 720.75 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-methylamino-n-[(1s,2r)-2-[6-[(1r,2s)-1-methyl-2-[[(2s)-2-methylamino-1-oxopropyl]amino]-3-oxo-3-[(2s)-2-[[5-(phenylthio)-1-tetrazolyl]methyl]-1-pyrrolidinyl]propoxy]hexa-2,4-diynoxy]-1-[oxo-[(2s)-2-[[5-(phenylthio)-1-tetrazolyl]methyl]-1-pyrrolidinyl]methyl]propyl]propanamide
  • (2s)-2-methylamino-n-[(1s,2r)-2-[6-[(1r,2s)-1-methyl-2-[[(2s)-2-methylaminopropanoyl]amino]-3-oxo-3-[(2s)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]-1-[(2s)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carbonyl]propyl]propanamide
  • (2s)-2-methylamino-n-[(2s,3r)-3-[6-[(2r,3s)-3-[[(2s)-2-methylaminopropanoyl]amino]-4-oxo-4-[(2s)-2-[(5-phenylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2s)-2-[(5-phenylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
  • (2s)-2-methylamino-n-[(2s,3r)-3-[6-[(2r,3s)-3-[[(2s)-2-methylaminopropanoyl]amino]-4-oxo-4-[(2s)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2s)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
  • (2s)-n-[(1s,2r)-2-[6-[(1r,2s)-3-keto-1-methyl-2-[[(2s)-2-methylaminopropanoyl]amino]-3-[(2s)-2-[[5-(phenylthio)tetrazol-1-yl]methyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]-1-[(2s)-2-[[5-(phenylthio)tetrazol-1-yl]methyl]pyrrolidine-1-carbonyl]propyl]-2-methylamino-propionamide
InChIKey CDUYVSXKBIKUNH-RAUIGOKHSA-N
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